139 1 # cutoff and sigmas are in units of Angstroms # epsilon are in units of Electron Volts #Species_i # Species_j # cutoff # epsilon # sigma H H 2.2094300 4.4778900 0.5523570 He He 1.9956100 0.0009421 0.4989030 Li Li 9.1228000 1.0496900 2.2807000 Be Be 6.8421000 0.5729420 1.7105300 B B 6.0581100 2.9670300 1.5145300 C C 5.4166600 6.3695300 1.3541700 N N 5.0603000 9.7537900 1.2650800 O O 4.7039500 5.1264700 1.1759900 F F 4.0625000 1.6059200 1.0156200 Ne Ne 4.1337700 0.0036471 1.0334400 Na Na 11.8311000 0.7367450 2.9577800 Mg Mg 10.0493000 0.0785788 2.5123300 Al Al 8.6239000 2.7006700 2.1559700 Si Si 7.9111800 3.1743100 1.9778000 P P 7.6260900 5.0305000 1.9065200 S S 7.4835500 4.3692700 1.8708900 Cl Cl 7.2697300 4.4832800 1.8174300 Ar Ar 7.5548200 0.0123529 1.8887100 K K 14.4682000 0.5517990 3.6170500 Ca Ca 12.5439000 0.1326790 3.1359600 Sc Sc 12.1162000 1.6508000 3.0290600 Ti Ti 11.4035000 1.1802700 2.8508800 V V 10.9046000 2.7524900 2.7261500 Cr Cr 9.9067900 1.5367900 2.4767000 Mn Mn 9.9067900 0.5998880 2.4767000 Fe Fe 9.4078900 1.1844200 2.3519700 Co Co 8.9802600 1.2776900 2.2450600 Ni Ni 8.8377200 2.0757200 2.2094300 Cu Cu 9.4078900 2.0446300 2.3519700 Zn Zn 8.6951700 0.1915460 2.1737900 Ga Ga 8.6951700 1.0642000 2.1737900 Ge Ge 8.5526300 2.7017100 2.1381600 As As 8.4813600 3.9599000 2.1203400 Se Se 8.5526300 3.3867700 2.1381600 Br Br 8.5526300 1.9706300 2.1381600 Kr Kr 8.2675400 0.0173276 2.0668900 Rb Rb 15.6798000 0.4682650 3.9199500 Sr Sr 13.8980000 0.1339230 3.4745100 Y Y 13.5417000 2.7597500 3.3854200 Zr Zr 12.4726000 3.0520100 3.1181500 Nb Nb 11.6886000 5.2782000 2.9221500 Mo Mo 10.9759000 4.4749900 2.7439700 Tc Tc 10.4770000 3.3815900 2.6192400 Ru Ru 10.4057000 1.9617200 2.6014200 Rh Rh 10.1206000 2.4058200 2.5301500 Pd Pd 9.9067900 1.3709700 2.4767000 Ag Ag 10.3344000 1.6497600 2.5836100 Cd Cd 10.2632000 0.0377447 2.5657900 In In 10.1206000 0.8113140 2.5301500 Sn Sn 9.9067900 1.9005700 2.4767000 Sb Sb 9.9067900 3.0882800 2.4767000 Te Te 9.8355200 2.6312300 2.4588800 I I 9.9067900 1.5393800 2.4767000 Xe Xe 9.9780700 0.0238880 2.4945200 Cs Cs 17.3903000 0.4166420 4.3475900 Ba Ba 15.3235000 1.9000000 3.8308600 La La 14.7533000 2.4996100 3.6883200 Ce Ce 14.5395000 2.5700800 3.6348700 Pr Pr 14.4682000 1.2994600 3.6170500 Nd Nd 14.3257000 0.8196050 3.5814100 Pm Pm 14.1831000 3.2413400 3.5457800 Sm Sm 14.1118000 0.5211220 3.5279600 Eu Eu 14.1118000 0.4299180 3.5279600 Gd Gd 13.9693000 2.0995600 3.4923200 Tb Tb 13.8267000 1.3999900 3.4566900 Dy Dy 13.6842000 0.6900550 3.4210500 Ho Ho 13.6842000 0.6900550 3.4210500 Er Er 13.4704000 0.7387660 3.3676000 Tm Tm 13.5417000 0.5211220 3.3854200 Yb Yb 13.3278000 0.1303990 3.3319600 Lu Lu 13.3278000 1.4331500 3.3319600 Hf Hf 12.4726000 3.3608600 3.1181500 Ta Ta 12.1162000 4.0034300 3.0290600 W W 11.5460000 6.8638900 2.8865100 Re Re 10.7621000 4.4387100 2.6905100 Os Os 10.2632000 4.2625300 2.5657900 Ir Ir 10.0493000 3.7028700 2.5123300 Pt Pt 9.6929800 3.1401000 2.4232400 Au Au 9.6929800 2.3058000 2.4232400 Hg Hg 9.4078900 0.0454140 2.3519700 Tl Tl 10.3344000 0.5770870 2.5836100 Pb Pb 10.4057000 0.8589880 2.6014200 Bi Bi 10.5482000 2.0798700 2.6370600 Po Po 9.9780700 1.8995300 2.4945200 At At 10.6908000 1.3854420 2.6727000 Rn Rn 10.6908000 0.0214992 2.6727000 Fr Fr 18.5307000 0.3749778 4.6326700 Ra Ra 15.7511000 1.7100000 3.9377700 Ac Ac 15.3235000 2.2496490 3.8308600 Th Th 14.6820000 2.3130720 3.6705000 Pa Pa 14.2544000 1.1695140 3.5635900 U U 13.9693000 0.7376445 3.4923200 Np Np 13.5417000 2.9172060 3.3854200 Pu Pu 13.3278000 0.4690098 3.3319600 Am Am 12.8289000 0.3869262 3.2072400 Cm Cm 12.0450000 1.8896040 3.0112400 Bk Bk 11.9737000 1.2599910 2.9934200 Cf Cf 11.9737000 0.6210495 2.9934200 Es Es 11.7599000 0.6210495 2.9399700 Fm Fm 11.9024000 0.6648894 2.9756000 Md Md 12.3300000 0.4690098 3.0825100 No No 12.5439000 0.1173591 3.1359600 Lr Lr 11.4748000 1.2898350 2.8686900 Rf Rf 11.1897000 3.0247740 2.7974200 Db Db 10.6195000 3.6030870 2.6548800 Sg Sg 10.1919000 6.1775010 2.5479700 Bh Bh 10.0493000 3.9948390 2.5123300 Hs Hs 9.5504300 3.8362770 2.3876100 Mt Mt 9.1940700 3.3325830 2.2985200 Ds Ds 9.1228000 2.8260900 2.2807000 Rg Rg 8.6239000 2.0752200 2.1559700 Cn Cn 8.6951700 0.0408726 2.1737900 Nh Nh 9.6929800 0.5193783 2.4232400 Fl Fl 10.1919000 0.7730892 2.5479700 Mc Mc 11.5460000 1.8718830 2.8865100 Lv Lv 12.4726000 1.7095770 3.1181500 Ts Ts 11.7599000 1.2468978 2.9399700 Og Og 11.1897000 0.0193493 2.7974200 electron electron 4.0 1.0 1.0 user01 user01 4.0 1.0 1.0 user02 user02 4.0 1.0 1.0 user03 user03 4.0 1.0 1.0 user04 user04 4.0 1.0 1.0 user05 user05 4.0 1.0 1.0 user06 user06 4.0 1.0 1.0 user07 user07 4.0 1.0 1.0 user08 user08 4.0 1.0 1.0 user09 user09 4.0 1.0 1.0 user10 user10 4.0 1.0 1.0 user11 user11 4.0 1.0 1.0 user12 user12 4.0 1.0 1.0 user13 user13 4.0 1.0 1.0 user14 user14 4.0 1.0 1.0 user15 user15 4.0 1.0 1.0 user16 user16 4.0 1.0 1.0 user17 user17 4.0 1.0 1.0 user18 user18 4.0 1.0 1.0 user19 user19 4.0 1.0 1.0 user20 user20 4.0 1.0 1.0 # # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2015, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Andrew Akerson # # * Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic # covalent radius. Covalent radii for elements 1--96 were taken from Wolfram # Mathematica's `ElementData["CovalentRadius"]' command. Covalent radii for # elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi, # J. Chem. Eur. J. 15 (2009) 12770. # # * Epsilon parameters are set to the bond dissociation energy. Bond # dissociation energies for elements 1--55, 57--60, and 61--84 were taken # from the CRC Handbook of Chemistry and Physics, 91st Edition, # Ed. W.H. Haynes, 2010. (as posted here: # http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf) # # The value (cohesive energy, in this case) for element 56 was obtained from # p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th # edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005. # # The bond dissociation energy value for element 61 was obtained from # "Interpolation scheme for the cohesive energies for the lanthanides and # actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367 # (1975). # # The bond dissociation energies for elements 85--118 were not found in the # literature. Thus, the values used here are approximated by subtracting 10% # from the value for the element in the same Group (column) and previous # Period (row) of the periodic table. # # * Cutoff parameters are set to 4.0*sigma. This corresponds to a cutoff # energy of approximately epsilon/1024. # # * Lorentz-Berthelot mixing rules are used for interactions between unlike # particles. Each interaction potential is shifted to zero energy at its # cutoff distance.