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An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
LennardJones612_UniversalShifted.params
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1 139 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 
8 H H 2.2094300 4.4778900 0.5523570
9 He He 1.9956100 0.0009421 0.4989030
10 Li Li 9.1228000 1.0496900 2.2807000
11 Be Be 6.8421000 0.5729420 1.7105300
12 B B 6.0581100 2.9670300 1.5145300
13 C C 5.4166600 6.3695300 1.3541700
14 N N 5.0603000 9.7537900 1.2650800
15 O O 4.7039500 5.1264700 1.1759900
16 F F 4.0625000 1.6059200 1.0156200
17 Ne Ne 4.1337700 0.0036471 1.0334400
18 Na Na 11.8311000 0.7367450 2.9577800
19 Mg Mg 10.0493000 0.0785788 2.5123300
20 Al Al 8.6239000 2.7006700 2.1559700
21 Si Si 7.9111800 3.1743100 1.9778000
22 P P 7.6260900 5.0305000 1.9065200
23 S S 7.4835500 4.3692700 1.8708900
24 Cl Cl 7.2697300 4.4832800 1.8174300
25 Ar Ar 7.5548200 0.0123529 1.8887100
26 K K 14.4682000 0.5517990 3.6170500
27 Ca Ca 12.5439000 0.1326790 3.1359600
28 Sc Sc 12.1162000 1.6508000 3.0290600
29 Ti Ti 11.4035000 1.1802700 2.8508800
30 V V 10.9046000 2.7524900 2.7261500
31 Cr Cr 9.9067900 1.5367900 2.4767000
32 Mn Mn 9.9067900 0.5998880 2.4767000
33 Fe Fe 9.4078900 1.1844200 2.3519700
34 Co Co 8.9802600 1.2776900 2.2450600
35 Ni Ni 8.8377200 2.0757200 2.2094300
36 Cu Cu 9.4078900 2.0446300 2.3519700
37 Zn Zn 8.6951700 0.1915460 2.1737900
38 Ga Ga 8.6951700 1.0642000 2.1737900
39 Ge Ge 8.5526300 2.7017100 2.1381600
40 As As 8.4813600 3.9599000 2.1203400
41 Se Se 8.5526300 3.3867700 2.1381600
42 Br Br 8.5526300 1.9706300 2.1381600
43 Kr Kr 8.2675400 0.0173276 2.0668900
44 Rb Rb 15.6798000 0.4682650 3.9199500
45 Sr Sr 13.8980000 0.1339230 3.4745100
46 Y Y 13.5417000 2.7597500 3.3854200
47 Zr Zr 12.4726000 3.0520100 3.1181500
48 Nb Nb 11.6886000 5.2782000 2.9221500
49 Mo Mo 10.9759000 4.4749900 2.7439700
50 Tc Tc 10.4770000 3.3815900 2.6192400
51 Ru Ru 10.4057000 1.9617200 2.6014200
52 Rh Rh 10.1206000 2.4058200 2.5301500
53 Pd Pd 9.9067900 1.3709700 2.4767000
54 Ag Ag 10.3344000 1.6497600 2.5836100
55 Cd Cd 10.2632000 0.0377447 2.5657900
56 In In 10.1206000 0.8113140 2.5301500
57 Sn Sn 9.9067900 1.9005700 2.4767000
58 Sb Sb 9.9067900 3.0882800 2.4767000
59 Te Te 9.8355200 2.6312300 2.4588800
60 I I 9.9067900 1.5393800 2.4767000
61 Xe Xe 9.9780700 0.0238880 2.4945200
62 Cs Cs 17.3903000 0.4166420 4.3475900
63 Ba Ba 15.3235000 1.9000000 3.8308600
64 La La 14.7533000 2.4996100 3.6883200
65 Ce Ce 14.5395000 2.5700800 3.6348700
66 Pr Pr 14.4682000 1.2994600 3.6170500
67 Nd Nd 14.3257000 0.8196050 3.5814100
68 Pm Pm 14.1831000 3.2413400 3.5457800
69 Sm Sm 14.1118000 0.5211220 3.5279600
70 Eu Eu 14.1118000 0.4299180 3.5279600
71 Gd Gd 13.9693000 2.0995600 3.4923200
72 Tb Tb 13.8267000 1.3999900 3.4566900
73 Dy Dy 13.6842000 0.6900550 3.4210500
74 Ho Ho 13.6842000 0.6900550 3.4210500
75 Er Er 13.4704000 0.7387660 3.3676000
76 Tm Tm 13.5417000 0.5211220 3.3854200
77 Yb Yb 13.3278000 0.1303990 3.3319600
78 Lu Lu 13.3278000 1.4331500 3.3319600
79 Hf Hf 12.4726000 3.3608600 3.1181500
80 Ta Ta 12.1162000 4.0034300 3.0290600
81 W W 11.5460000 6.8638900 2.8865100
82 Re Re 10.7621000 4.4387100 2.6905100
83 Os Os 10.2632000 4.2625300 2.5657900
84 Ir Ir 10.0493000 3.7028700 2.5123300
85 Pt Pt 9.6929800 3.1401000 2.4232400
86 Au Au 9.6929800 2.3058000 2.4232400
87 Hg Hg 9.4078900 0.0454140 2.3519700
88 Tl Tl 10.3344000 0.5770870 2.5836100
89 Pb Pb 10.4057000 0.8589880 2.6014200
90 Bi Bi 10.5482000 2.0798700 2.6370600
91 Po Po 9.9780700 1.8995300 2.4945200
92 At At 10.6908000 1.3854420 2.6727000
93 Rn Rn 10.6908000 0.0214992 2.6727000
94 Fr Fr 18.5307000 0.3749778 4.6326700
95 Ra Ra 15.7511000 1.7100000 3.9377700
96 Ac Ac 15.3235000 2.2496490 3.8308600
97 Th Th 14.6820000 2.3130720 3.6705000
98 Pa Pa 14.2544000 1.1695140 3.5635900
99 U U 13.9693000 0.7376445 3.4923200
100 Np Np 13.5417000 2.9172060 3.3854200
101 Pu Pu 13.3278000 0.4690098 3.3319600
102 Am Am 12.8289000 0.3869262 3.2072400
103 Cm Cm 12.0450000 1.8896040 3.0112400
104 Bk Bk 11.9737000 1.2599910 2.9934200
105 Cf Cf 11.9737000 0.6210495 2.9934200
106 Es Es 11.7599000 0.6210495 2.9399700
107 Fm Fm 11.9024000 0.6648894 2.9756000
108 Md Md 12.3300000 0.4690098 3.0825100
109 No No 12.5439000 0.1173591 3.1359600
110 Lr Lr 11.4748000 1.2898350 2.8686900
111 Rf Rf 11.1897000 3.0247740 2.7974200
112 Db Db 10.6195000 3.6030870 2.6548800
113 Sg Sg 10.1919000 6.1775010 2.5479700
114 Bh Bh 10.0493000 3.9948390 2.5123300
115 Hs Hs 9.5504300 3.8362770 2.3876100
116 Mt Mt 9.1940700 3.3325830 2.2985200
117 Ds Ds 9.1228000 2.8260900 2.2807000
118 Rg Rg 8.6239000 2.0752200 2.1559700
119 Cn Cn 8.6951700 0.0408726 2.1737900
120 Nh Nh 9.6929800 0.5193783 2.4232400
121 Fl Fl 10.1919000 0.7730892 2.5479700
122 Mc Mc 11.5460000 1.8718830 2.8865100
123 Lv Lv 12.4726000 1.7095770 3.1181500
124 Ts Ts 11.7599000 1.2468978 2.9399700
125 Og Og 11.1897000 0.0193493 2.7974200
126 electron electron 4.0 1.0 1.0
127 user01 user01 4.0 1.0 1.0
128 user02 user02 4.0 1.0 1.0
129 user03 user03 4.0 1.0 1.0
130 user04 user04 4.0 1.0 1.0
131 user05 user05 4.0 1.0 1.0
132 user06 user06 4.0 1.0 1.0
133 user07 user07 4.0 1.0 1.0
134 user08 user08 4.0 1.0 1.0
135 user09 user09 4.0 1.0 1.0
136 user10 user10 4.0 1.0 1.0
137 user11 user11 4.0 1.0 1.0
138 user12 user12 4.0 1.0 1.0
139 user13 user13 4.0 1.0 1.0
140 user14 user14 4.0 1.0 1.0
141 user15 user15 4.0 1.0 1.0
142 user16 user16 4.0 1.0 1.0
143 user17 user17 4.0 1.0 1.0
144 user18 user18 4.0 1.0 1.0
145 user19 user19 4.0 1.0 1.0
146 user20 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.