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lammps/potentials/SiO.1994.vashishta
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SiO.1994.vashishta
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Nakano, Kalia, and Vashishta, J. Non-Crystal. Solids, v. 171, p. 157 (1994)
#
# Vashishta potential file for SiO2, Nakano, Kalia, and Vashishta,
# J. Non-Crystal. Solids, v. 171, p. 157 (1994)
#
# These entries are in LAMMPS "metal" units:
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
# lambda1, lambda4, rc, r0, gamma = Angstroms;
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
# other quantities are unitless
#
# element1 element2 element3
# H eta Zi Zj lambda1 D lambda4
# W rc B gamma r0 C cos(theta)
Si Si Si 0.80603 11 1.76 1.76 4.43 0.0 2.5
0.0 5.5 0.0 0.0 0.0 0.0 0.0
O O O 730.17 7 -0.88 -0.88 4.43 26.7447 2.5
0.0 5.5 0.0 0.0 0.0 0.0 0.0
O Si Si 160.849 9 -0.88 1.76 4.43 53.4894 2.5
0.0 5.5 19.972 1.0 2.60 0.0 -0.77714596
Si O O 160.849 9 1.76 -0.88 4.43 53.4894 2.5
0.0 5.5 4.993 1.0 2.60 0.0 -0.333333333333
Si O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
Si Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
O Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
O O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
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