Number of particles = 4
# (required) this must be the first line
A = 3.6 Angstrom (basic length-scale)
# (optional) basic length-scale: default A = 1.0 [Angstrom]
H0(1,1) = 1.0 A
H0(1,2) = 0. A
H0(1,3) = 0. A
# (required) this is the supercell's 1st edge, in A
H0(2,1) = 0. A
H0(2,2) = 1.0 A
H0(2,3) = 0. A
# (required) this is the supercell's 2nd edge, in A
H0(3,1) = 0. A
H0(3,2) = 0. A
H0(3,3) = 1.0 A
# (required) this is the supercell's 3rd edge, in A
eta(1,1) = 0
eta(1,2) = 0
eta(1,3) = 0
eta(2,2) = 0
eta(2,3) = 0
eta(3,3) = 0
# (optional) apply additional Lagrangian strain on H0, default = 0
# ENSUING ARE THE ATOMS, EACH ATOM DESCRIBED BY A ROW
# 1st entry is atomic mass in a.m.u.
# 2nd entry is the chemical symbol (max 2 chars)
# 3rd entry is reduced coordinate s1 (dimensionless)
# 4th entry is reduced coordinate s2 (dimensionless)
# 5th entry is reduced coordinate s3 (dimensionless)
# real coordinates x = s * H, x, s are 1x3 row vectors
# 6th entry is d(s1)/dt in basic rate-scale R
# 7th entry is d(s2)/dt in basic rate-scale R
# 8th entry is d(s3)/dt in basic rate-scale R
R = 1.0 [ns^-1]
# (optional) basic rate-scale: default R = 1.0 [ns^-1]
1 Cu .25 .25 .25 0 0 0
1 Cu .25 .75 .75 0 0 0
1 Cu .75 .25 .75 0 0 0
1 Cu .75 .75 .25 0 0 0