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