1139 1 2 3# cutoff and sigmas are in units of Angstroms 4# epsilon are in units of Electron Volts 5 6#Species_i # Species_j # cutoff # epsilon # sigma 7 8H H 2.2094300 4.4778900 0.5523570 9He He 1.9956100 0.0009421 0.4989030 10Li Li 9.1228000 1.0496900 2.2807000 11Be Be 6.8421000 0.5729420 1.7105300 12B B 6.0581100 2.9670300 1.5145300 13C C 5.4166600 6.3695300 1.3541700 14N N 5.0603000 9.7537900 1.2650800 15O O 4.7039500 5.1264700 1.1759900 16F F 4.0625000 1.6059200 1.0156200 17Ne Ne 4.1337700 0.0036471 1.0334400 18Na Na 11.8311000 0.7367450 2.9577800 19Mg Mg 10.0493000 0.0785788 2.5123300 20Al Al 8.6239000 2.7006700 2.1559700 21Si Si 7.9111800 3.1743100 1.9778000 22P P 7.6260900 5.0305000 1.9065200 23S S 7.4835500 4.3692700 1.8708900 24Cl Cl 7.2697300 4.4832800 1.8174300 25Ar Ar 7.5548200 0.0123529 1.8887100 26K K 14.4682000 0.5517990 3.6170500 27Ca Ca 12.5439000 0.1326790 3.1359600 28Sc Sc 12.1162000 1.6508000 3.0290600 29Ti Ti 11.4035000 1.1802700 2.8508800 30V V 10.9046000 2.7524900 2.7261500 31Cr Cr 9.9067900 1.5367900 2.4767000 32Mn Mn 9.9067900 0.5998880 2.4767000 33Fe Fe 9.4078900 1.1844200 2.3519700 34Co Co 8.9802600 1.2776900 2.2450600 35Ni Ni 8.8377200 2.0757200 2.2094300 36Cu Cu 9.4078900 2.0446300 2.3519700 37Zn Zn 8.6951700 0.1915460 2.1737900 38Ga Ga 8.6951700 1.0642000 2.1737900 39Ge Ge 8.5526300 2.7017100 2.1381600 40As As 8.4813600 3.9599000 2.1203400 41Se Se 8.5526300 3.3867700 2.1381600 42Br Br 8.5526300 1.9706300 2.1381600 43Kr Kr 8.2675400 0.0173276 2.0668900 44Rb Rb 15.6798000 0.4682650 3.9199500 45Sr Sr 13.8980000 0.1339230 3.4745100 46Y Y 13.5417000 2.7597500 3.3854200 47Zr Zr 12.4726000 3.0520100 3.1181500 48Nb Nb 11.6886000 5.2782000 2.9221500 49Mo Mo 10.9759000 4.4749900 2.7439700 50Tc Tc 10.4770000 3.3815900 2.6192400 51Ru Ru 10.4057000 1.9617200 2.6014200 52Rh Rh 10.1206000 2.4058200 2.5301500 53Pd Pd 9.9067900 1.3709700 2.4767000 54Ag Ag 10.3344000 1.6497600 2.5836100 55Cd Cd 10.2632000 0.0377447 2.5657900 56In In 10.1206000 0.8113140 2.5301500 57Sn Sn 9.9067900 1.9005700 2.4767000 58Sb Sb 9.9067900 3.0882800 2.4767000 59Te Te 9.8355200 2.6312300 2.4588800 60I I 9.9067900 1.5393800 2.4767000 61Xe Xe 9.9780700 0.0238880 2.4945200 62Cs Cs 17.3903000 0.4166420 4.3475900 63Ba Ba 15.3235000 1.9000000 3.8308600 64La La 14.7533000 2.4996100 3.6883200 65Ce Ce 14.5395000 2.5700800 3.6348700 66Pr Pr 14.4682000 1.2994600 3.6170500 67Nd Nd 14.3257000 0.8196050 3.5814100 68Pm Pm 14.1831000 3.2413400 3.5457800 69Sm Sm 14.1118000 0.5211220 3.5279600 70Eu Eu 14.1118000 0.4299180 3.5279600 71Gd Gd 13.9693000 2.0995600 3.4923200 72Tb Tb 13.8267000 1.3999900 3.4566900 73Dy Dy 13.6842000 0.6900550 3.4210500 74Ho Ho 13.6842000 0.6900550 3.4210500 75Er Er 13.4704000 0.7387660 3.3676000 76Tm Tm 13.5417000 0.5211220 3.3854200 77Yb Yb 13.3278000 0.1303990 3.3319600 78Lu Lu 13.3278000 1.4331500 3.3319600 79Hf Hf 12.4726000 3.3608600 3.1181500 80Ta Ta 12.1162000 4.0034300 3.0290600 81W W 11.5460000 6.8638900 2.8865100 82Re Re 10.7621000 4.4387100 2.6905100 83Os Os 10.2632000 4.2625300 2.5657900 84Ir Ir 10.0493000 3.7028700 2.5123300 85Pt Pt 9.6929800 3.1401000 2.4232400 86Au Au 9.6929800 2.3058000 2.4232400 87Hg Hg 9.4078900 0.0454140 2.3519700 88Tl Tl 10.3344000 0.5770870 2.5836100 89Pb Pb 10.4057000 0.8589880 2.6014200 90Bi Bi 10.5482000 2.0798700 2.6370600 91Po Po 9.9780700 1.8995300 2.4945200 92At At 10.6908000 1.3854420 2.6727000 93Rn Rn 10.6908000 0.0214992 2.6727000 94Fr Fr 18.5307000 0.3749778 4.6326700 95Ra Ra 15.7511000 1.7100000 3.9377700 96Ac Ac 15.3235000 2.2496490 3.8308600 97Th Th 14.6820000 2.3130720 3.6705000 98Pa Pa 14.2544000 1.1695140 3.5635900 99U U 13.9693000 0.7376445 3.4923200 100Np Np 13.5417000 2.9172060 3.3854200 101Pu Pu 13.3278000 0.4690098 3.3319600 102Am Am 12.8289000 0.3869262 3.2072400 103Cm Cm 12.0450000 1.8896040 3.0112400 104Bk Bk 11.9737000 1.2599910 2.9934200 105Cf Cf 11.9737000 0.6210495 2.9934200 106Es Es 11.7599000 0.6210495 2.9399700 107Fm Fm 11.9024000 0.6648894 2.9756000 108Md Md 12.3300000 0.4690098 3.0825100 109No No 12.5439000 0.1173591 3.1359600 110Lr Lr 11.4748000 1.2898350 2.8686900 111Rf Rf 11.1897000 3.0247740 2.7974200 112Db Db 10.6195000 3.6030870 2.6548800 113Sg Sg 10.1919000 6.1775010 2.5479700 114Bh Bh 10.0493000 3.9948390 2.5123300 115Hs Hs 9.5504300 3.8362770 2.3876100 116Mt Mt 9.1940700 3.3325830 2.2985200 117Ds Ds 9.1228000 2.8260900 2.2807000 118Rg Rg 8.6239000 2.0752200 2.1559700 119Cn Cn 8.6951700 0.0408726 2.1737900 120Nh Nh 9.6929800 0.5193783 2.4232400 121Fl Fl 10.1919000 0.7730892 2.5479700 122Mc Mc 11.5460000 1.8718830 2.8865100 123Lv Lv 12.4726000 1.7095770 3.1181500 124Ts Ts 11.7599000 1.2468978 2.9399700 125Og Og 11.1897000 0.0193493 2.7974200 126electron electron 4.0 1.0 1.0 127user01 user01 4.0 1.0 1.0 128user02 user02 4.0 1.0 1.0 129user03 user03 4.0 1.0 1.0 130user04 user04 4.0 1.0 1.0 131user05 user05 4.0 1.0 1.0 132user06 user06 4.0 1.0 1.0 133user07 user07 4.0 1.0 1.0 134user08 user08 4.0 1.0 1.0 135user09 user09 4.0 1.0 1.0 136user10 user10 4.0 1.0 1.0 137user11 user11 4.0 1.0 1.0 138user12 user12 4.0 1.0 1.0 139user13 user13 4.0 1.0 1.0 140user14 user14 4.0 1.0 1.0 141user15 user15 4.0 1.0 1.0 142user16 user16 4.0 1.0 1.0 143user17 user17 4.0 1.0 1.0 144user18 user18 4.0 1.0 1.0 145user19 user19 4.0 1.0 1.0 146user20 user20 4.0 1.0 1.0 147 148# 149# CDDL HEADER START 150# 151# The contents of this file are subject to the terms of the Common Development 152# and Distribution License Version 1.0 (the "License"). 153# 154# You can obtain a copy of the license at 155# http://www.opensource.org/licenses/CDDL-1.0. See the License for the 156# specific language governing permissions and limitations under the License. 157# 158# When distributing Covered Code, include this CDDL HEADER in each file and 159# include the License file in a prominent location with the name LICENSE.CDDL. 160# If applicable, add the following below this CDDL HEADER, with the fields 161# enclosed by brackets "[]" replaced with your own identifying information: 162# 163# Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. 164# 165# CDDL HEADER END 166# 167 168# 169# Copyright (c) 2015, Regents of the University of Minnesota. 170# All rights reserved. 171# 172# Contributors: 173# Ryan S. Elliott 174# Andrew Akerson 175# 176 177 178# * Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic 179# covalent radius. Covalent radii for elements 1--96 were taken from Wolfram 180# Mathematica's `ElementData["CovalentRadius"]' command. Covalent radii for 181# elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi, 182# J. Chem. Eur. J. 15 (2009) 12770. 183# 184# * Epsilon parameters are set to the bond dissociation energy. Bond 185# dissociation energies for elements 1--55, 57--60, and 61--84 were taken 186# from the CRC Handbook of Chemistry and Physics, 91st Edition, 187# Ed. W.H. Haynes, 2010. (as posted here: 188# http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf) 189# 190# The value (cohesive energy, in this case) for element 56 was obtained from 191# p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th 192# edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005. 193# 194# The bond dissociation energy value for element 61 was obtained from 195# "Interpolation scheme for the cohesive energies for the lanthanides and 196# actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367 197# (1975). 198# 199# The bond dissociation energies for elements 85--118 were not found in the 200# literature. Thus, the values used here are approximated by subtracting 10% 201# from the value for the element in the same Group (column) and previous 202# Period (row) of the periodic table. 203# 204# * Cutoff parameters are set to 4.0*sigma. This corresponds to a cutoff 205# energy of approximately epsilon/1024. 206# 207# * Lorentz-Berthelot mixing rules are used for interactions between unlike 208# particles. Each interaction potential is shifted to zero energy at its 209# cutoff distance. 210