SiO.1990.vashishta
c7170a4296b4lammm-master-deprecated

SiO.1990.vashishta
View Options

			# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
			#
			# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo,
			# Phys. Rev. B 41, 12197 (1990).
			#
			# These parameters, some inferred indirectly, give a good
			# match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.
			#
			# These entries are in LAMMPS "metal" units:
			# H = eV*Angstroms^eta; Zi, Zj = \|e\| (e = electronic charge);
			# lambda1, lambda4, rc, r0, gamma = Angstroms;
			# D = eVAngstroms^4; W = eVAngstroms^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 0.82023 11 1.6 1.6 999 0.0 4.43
			0.0 10.0 0.0 0.0 0.0 0.0 0.0

			O O O 743.848 7 -0.8 -0.8 999 22.1179 4.43
			0.0 10.0 0.0 0.0 0.0 0.0 0.0

			O Si Si 163.859 9 -0.8 1.6 999 44.2357 4.43
			0.0 10.0 20.146 1.0 2.60 0.0 -0.77714596

			Si O O 163.859 9 1.6 -0.8 999 44.2357 4.43
			0.0 10.0 5.0365 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