Homec4science
Diffusion lammps (lammm-master) Browse

lammps/potentials/InP.vashishta
bac5a15bfcaclammm-master

Last Change
Raw File

InP.vashishta
View Options

# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
#
# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki,
# J. Phys Condensed Matter 21 (2009) 095002
#
# 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)
In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75
0.0 6.0 0.0 0.0 0.0 0.0 0.0
P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75
0.0 6.0 0.0 0.0 0.0 0.0 -0.333333333333
In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
In In P 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
In P In 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
P In P 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
P P In 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
c4science · Help