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lammps/potentials/SiO.1997.vashishta
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SiO.1997.vashishta
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Broughton, Meli,Vashishta,and Kalia, Phys Rev B, v. 56, p. 611 (1997)
#
# Vashishta potential file for SiO2, Broughton, Meli,Vashishta,and Kalia, Phys Rev B, v. 56, p. 611 (1997)
#
# 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 0.15500 11 0.7872 0.7872 4.43 0.0 2.5
0.0 5.5 0.0 0.0 0.0 0.0 0.0
O O O 140.38 7 -0.3936 -0.3936 4.43 5.3504 2.5
0.0 5.5 0.0 0.0 0.0 0.0 0.0
O Si Si 30.923 9 -0.3936 0.7872 4.43 10.701 2.5
0.0 5.5 19.972 1.0 2.60 0.0 -0.80593
Si O O 30.923 9 0.7872 -0.3936 4.43 10.701 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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