3# cutoff and sigmas are in units of Angstroms
4# epsilon are in units of Electron Volts
6#Species_i # Species_j # cutoff # epsilon # sigma
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
149# KIM-API: An API for interatomic models
150# Copyright (c) 2013--2022, Regents of the University of Minnesota.
151# All rights reserved.
157# SPDX-License-Identifier: LGPL-2.1-or-later
159# This library is free software; you can redistribute it and/or
160# modify it under the terms of the GNU Lesser General Public
161# License as published by the Free Software Foundation; either
162# version 2.1 of the License, or (at your option) any later version.
164# This library is distributed in the hope that it will be useful,
165# but WITHOUT ANY WARRANTY; without even the implied warranty of
166# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
167# Lesser General Public License for more details.
169# You should have received a copy of the GNU Lesser General Public License
170# along with this library; if not, write to the Free Software Foundation,
171# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
174# * Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic
175# covalent radius. Covalent radii for elements 1--96 were taken from Wolfram
176# Mathematica's `ElementData["CovalentRadius"]' command. Covalent radii for
177# elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi,
178# J. Chem. Eur. J. 15 (2009) 12770.
180# * Epsilon parameters are set to the bond dissociation energy. Bond
181# dissociation energies for elements 1--55, 57--60, and 61--84 were taken
182# from the CRC Handbook of Chemistry and Physics, 91st Edition,
183# Ed. W.H. Haynes, 2010. (as posted here:
184# http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf)
186# The value (cohesive energy, in this case) for element 56 was obtained from
187# p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th
188# edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005.
190# The bond dissociation energy value for element 61 was obtained from
191# "Interpolation scheme for the cohesive energies for the lanthanides and
192# actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367
195# The bond dissociation energies for elements 85--118 were not found in the
196# literature. Thus, the values used here are approximated by subtracting 10%
197# from the value for the element in the same Group (column) and previous
198# Period (row) of the periodic table.
200# * Cutoff parameters are set to 4.0*sigma. This corresponds to a cutoff
201# energy of approximately epsilon/1024.
203# * Lorentz-Berthelot mixing rules are used for interactions between unlike
204# particles. Each interaction potential is shifted to zero energy at its
1.13.2