Number of particles = 2048 # (required) this must be the first line A = 1.0 Angstrom (basic length-scale) # (optional) basic length-scale: default A = 1.0 [Angstrom] H0(1,1) = 28.8 A H0(1,2) = 0 A H0(1,3) = 0 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 1.76343314950422e-15 A H0(2,2) = 28.8 A H0(2,3) = 0 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 1.76343314950422e-15 A H0(3,2) = 1.76343314950422e-15 A H0(3,3) = 28.8 A # (required) this is the supercell's 3rd edge, in A Transform(1,1) = 1 Transform(1,2) = 0 Transform(1,3) = 0 Transform(2,1) = 0 Transform(2,2) = 1 Transform(2,3) = 0 Transform(3,1) = 0 Transform(3,2) = 0 Transform(3,3) = 1 # (optional) apply additional transformation on H0: H = H0 * Transform; # default = Identity matrix. 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: # H = H0 * sqrt(Identity_matrix + 2 * eta); # default = zero matrix. # 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] 63.546 Cu .03125 .03125 .03125 0 0 0 63.546 Cu .03125 .09375 .09375 0 0 0 63.546 Cu .09375 .03125 .09375 0 0 0 63.546 Cu .09375 .09375 .03125 0 0 0 63.546 Cu .03125 .03125 .15625 0 0 0 63.546 Cu .03125 .09375 .21875 0 0 0 63.546 Cu .09375 .03125 .21875 0 0 0 63.546 Cu .09375 .09375 .15625 0 0 0 63.546 Cu .03125 .15625 .03125 0 0 0 63.546 Cu .03125 .21875 .09375 0 0 0 63.546 Cu .09375 .15625 .09375 0 0 0 63.546 Cu .09375 .21875 .03125 0 0 0 63.546 Cu .03125 .15625 .15625 0 0 0 63.546 Cu .03125 .21875 .21875 0 0 0 63.546 Cu .09375 .15625 .21875 0 0 0 63.546 Cu .09375 .21875 .15625 0 0 0 63.546 Cu .15625 .03125 .03125 0 0 0 63.546 Cu .15625 .09375 .09375 0 0 0 63.546 Cu .21875 .03125 .09375 0 0 0 63.546 Cu .21875 .09375 .03125 0 0 0 63.546 Cu .15625 .03125 .15625 0 0 0 63.546 Cu .15625 .09375 .21875 0 0 0 63.546 Cu .21875 .03125 .21875 0 0 0 63.546 Cu .21875 .09375 .15625 0 0 0 63.546 Cu .15625 .15625 .03125 0 0 0 63.546 Cu .15625 .21875 .09375 0 0 0 63.546 Cu .21875 .15625 .09375 0 0 0 63.546 Cu .21875 .21875 .03125 0 0 0 63.546 Cu .15625 .15625 .15625 0 0 0 63.546 Cu .15625 .21875 .21875 0 0 0 63.546 Cu .21875 .15625 .21875 0 0 0 63.546 Cu .21875 .21875 .15625 0 0 0 63.546 Cu .03125 .03125 .28125 0 0 0 63.546 Cu .03125 .09375 .34375 0 0 0 63.546 Cu .09375 .03125 .34375 0 0 0 63.546 Cu .09375 .09375 .28125 0 0 0 63.546 Cu .03125 .03125 .40625 0 0 0 63.546 Cu .03125 .09375 .46875 0 0 0 63.546 Cu .09375 .03125 .46875 0 0 0 63.546 Cu .09375 .09375 .40625 0 0 0 63.546 Cu .03125 .15625 .28125 0 0 0 63.546 Cu .03125 .21875 .34375 0 0 0 63.546 Cu .09375 .15625 .34375 0 0 0 63.546 Cu .09375 .21875 .28125 0 0 0 63.546 Cu .03125 .15625 .40625 0 0 0 63.546 Cu .03125 .21875 .46875 0 0 0 63.546 Cu .09375 .15625 .46875 0 0 0 63.546 Cu .09375 .21875 .40625 0 0 0 63.546 Cu .15625 .03125 .28125 0 0 0 63.546 Cu .15625 .09375 .34375 0 0 0 63.546 Cu .21875 .03125 .34375 0 0 0 63.546 Cu .21875 .09375 .28125 0 0 0 63.546 Cu .15625 .03125 .40625 0 0 0 63.546 Cu .15625 .09375 .46875 0 0 0 63.546 Cu .21875 .03125 .46875 0 0 0 63.546 Cu .21875 .09375 .40625 0 0 0 63.546 Cu .15625 .15625 .28125 0 0 0 63.546 Cu .15625 .21875 .34375 0 0 0 63.546 Cu .21875 .15625 .34375 0 0 0 63.546 Cu .21875 .21875 .28125 0 0 0 63.546 Cu .15625 .15625 .40625 0 0 0 63.546 Cu .15625 .21875 .46875 0 0 0 63.546 Cu .21875 .15625 .46875 0 0 0 63.546 Cu .21875 .21875 .40625 0 0 0 63.546 Cu .03125 .03125 .53125 0 0 0 63.546 Cu .03125 .09375 .59375 0 0 0 63.546 Cu .09375 .03125 .59375 0 0 0 63.546 Cu .09375 .09375 .53125 0 0 0 63.546 Cu .03125 .03125 .65625 0 0 0 63.546 Cu .03125 .09375 .71875 0 0 0 63.546 Cu .09375 .03125 .71875 0 0 0 63.546 Cu .09375 .09375 .65625 0 0 0 63.546 Cu .03125 .15625 .53125 0 0 0 63.546 Cu .03125 .21875 .59375 0 0 0 63.546 Cu .09375 .15625 .59375 0 0 0 63.546 Cu .09375 .21875 .53125 0 0 0 63.546 Cu .03125 .15625 .65625 0 0 0 63.546 Cu .03125 .21875 .71875 0 0 0 63.546 Cu .09375 .15625 .71875 0 0 0 63.546 Cu .09375 .21875 .65625 0 0 0 63.546 Cu .15625 .03125 .53125 0 0 0 63.546 Cu .15625 .09375 .59375 0 0 0 63.546 Cu .21875 .03125 .59375 0 0 0 63.546 Cu .21875 .09375 .53125 0 0 0 63.546 Cu .15625 .03125 .65625 0 0 0 63.546 Cu .15625 .09375 .71875 0 0 0 63.546 Cu .21875 .03125 .71875 0 0 0 63.546 Cu .21875 .09375 .65625 0 0 0 63.546 Cu .15625 .15625 .53125 0 0 0 63.546 Cu .15625 .21875 .59375 0 0 0 63.546 Cu .21875 .15625 .59375 0 0 0 63.546 Cu .21875 .21875 .53125 0 0 0 63.546 Cu .15625 .15625 .65625 0 0 0 63.546 Cu .15625 .21875 .71875 0 0 0 63.546 Cu .21875 .15625 .71875 0 0 0 63.546 Cu .21875 .21875 .65625 0 0 0 63.546 Cu .03125 .03125 .78125 0 0 0 63.546 Cu .03125 .09375 .84375 0 0 0 63.546 Cu .09375 .03125 .84375 0 0 0 63.546 Cu .09375 .09375 .78125 0 0 0 63.546 Cu .03125 .03125 .90625 0 0 0 63.546 Cu .03125 .09375 .96875 0 0 0 63.546 Cu .09375 .03125 .96875 0 0 0 63.546 Cu .09375 .09375 .90625 0 0 0 63.546 Cu .03125 .15625 .78125 0 0 0 63.546 Cu .03125 .21875 .84375 0 0 0 63.546 Cu .09375 .15625 .84375 0 0 0 63.546 Cu .09375 .21875 .78125 0 0 0 63.546 Cu .03125 .15625 .90625 0 0 0 63.546 Cu .03125 .21875 .96875 0 0 0 63.546 Cu .09375 .15625 .96875 0 0 0 63.546 Cu .09375 .21875 .90625 0 0 0 63.546 Cu .15625 .03125 .78125 0 0 0 63.546 Cu .15625 .09375 .84375 0 0 0 63.546 Cu .21875 .03125 .84375 0 0 0 63.546 Cu .21875 .09375 .78125 0 0 0 63.546 Cu .15625 .03125 .90625 0 0 0 63.546 Cu .15625 .09375 .96875 0 0 0 63.546 Cu .21875 .03125 .96875 0 0 0 63.546 Cu .21875 .09375 .90625 0 0 0 63.546 Cu .15625 .15625 .78125 0 0 0 63.546 Cu .15625 .21875 .84375 0 0 0 63.546 Cu .21875 .15625 .84375 0 0 0 63.546 Cu .21875 .21875 .78125 0 0 0 63.546 Cu .15625 .15625 .90625 0 0 0 63.546 Cu .15625 .21875 .96875 0 0 0 63.546 Cu .21875 .15625 .96875 0 0 0 63.546 Cu .21875 .21875 .90625 0 0 0 63.546 Cu .03125 .28125 .03125 0 0 0 63.546 Cu .03125 .34375 .09375 0 0 0 63.546 Cu .09375 .28125 .09375 0 0 0 63.546 Cu .09375 .34375 .03125 0 0 0 63.546 Cu .03125 .28125 .15625 0 0 0 63.546 Cu .03125 .34375 .21875 0 0 0 63.546 Cu .09375 .28125 .21875 0 0 0 63.546 Cu .09375 .34375 .15625 0 0 0 63.546 Cu .03125 .40625 .03125 0 0 0 63.546 Cu .03125 .46875 .09375 0 0 0 63.546 Cu .09375 .40625 .09375 0 0 0 63.546 Cu .09375 .46875 .03125 0 0 0 63.546 Cu .03125 .40625 .15625 0 0 0 63.546 Cu .03125 .46875 .21875 0 0 0 63.546 Cu .09375 .40625 .21875 0 0 0 63.546 Cu .09375 .46875 .15625 0 0 0 63.546 Cu .15625 .28125 .03125 0 0 0 63.546 Cu .15625 .34375 .09375 0 0 0 63.546 Cu .21875 .28125 .09375 0 0 0 63.546 Cu .21875 .34375 .03125 0 0 0 63.546 Cu .15625 .28125 .15625 0 0 0 63.546 Cu .15625 .34375 .21875 0 0 0 63.546 Cu .21875 .28125 .21875 0 0 0 63.546 Cu .21875 .34375 .15625 0 0 0 63.546 Cu .15625 .40625 .03125 0 0 0 63.546 Cu .15625 .46875 .09375 0 0 0 63.546 Cu .21875 .40625 .09375 0 0 0 63.546 Cu .21875 .46875 .03125 0 0 0 63.546 Cu .15625 .40625 .15625 0 0 0 63.546 Cu .15625 .46875 .21875 0 0 0 63.546 Cu .21875 .40625 .21875 0 0 0 63.546 Cu .21875 .46875 .15625 0 0 0 63.546 Cu .03125 .28125 .28125 0 0 0 63.546 Cu .03125 .34375 .34375 0 0 0 63.546 Cu .09375 .28125 .34375 0 0 0 63.546 Cu .09375 .34375 .28125 0 0 0 63.546 Cu .03125 .28125 .40625 0 0 0 63.546 Cu .03125 .34375 .46875 0 0 0 63.546 Cu .09375 .28125 .46875 0 0 0 63.546 Cu .09375 .34375 .40625 0 0 0 63.546 Cu .03125 .40625 .28125 0 0 0 63.546 Cu .03125 .46875 .34375 0 0 0 63.546 Cu .09375 .40625 .34375 0 0 0 63.546 Cu .09375 .46875 .28125 0 0 0 63.546 Cu .03125 .40625 .40625 0 0 0 63.546 Cu .03125 .46875 .46875 0 0 0 63.546 Cu .09375 .40625 .46875 0 0 0 63.546 Cu .09375 .46875 .40625 0 0 0 63.546 Cu .15625 .28125 .28125 0 0 0 63.546 Cu .15625 .34375 .34375 0 0 0 63.546 Cu .21875 .28125 .34375 0 0 0 63.546 Cu .21875 .34375 .28125 0 0 0 63.546 Cu .15625 .28125 .40625 0 0 0 63.546 Cu .15625 .34375 .46875 0 0 0 63.546 Cu .21875 .28125 .46875 0 0 0 63.546 Cu .21875 .34375 .40625 0 0 0 63.546 Cu .15625 .40625 .28125 0 0 0 63.546 Cu .15625 .46875 .34375 0 0 0 63.546 Cu .21875 .40625 .34375 0 0 0 63.546 Cu .21875 .46875 .28125 0 0 0 63.546 Cu .15625 .40625 .40625 0 0 0 63.546 Cu .15625 .46875 .46875 0 0 0 63.546 Cu .21875 .40625 .46875 0 0 0 63.546 Cu .21875 .46875 .40625 0 0 0 63.546 Cu .03125 .28125 .53125 0 0 0 63.546 Cu .03125 .34375 .59375 0 0 0 63.546 Cu .09375 .28125 .59375 0 0 0 63.546 Cu .09375 .34375 .53125 0 0 0 63.546 Cu .03125 .28125 .65625 0 0 0 63.546 Cu .03125 .34375 .71875 0 0 0 63.546 Cu .09375 .28125 .71875 0 0 0 63.546 Cu .09375 .34375 .65625 0 0 0 63.546 Cu .03125 .40625 .53125 0 0 0 63.546 Cu .03125 .46875 .59375 0 0 0 63.546 Cu .09375 .40625 .59375 0 0 0 63.546 Cu .09375 .46875 .53125 0 0 0 63.546 Cu .03125 .40625 .65625 0 0 0 63.546 Cu .03125 .46875 .71875 0 0 0 63.546 Cu .09375 .40625 .71875 0 0 0 63.546 Cu .09375 .46875 .65625 0 0 0 63.546 Cu .15625 .28125 .53125 0 0 0 63.546 Cu .15625 .34375 .59375 0 0 0 63.546 Cu .21875 .28125 .59375 0 0 0 63.546 Cu .21875 .34375 .53125 0 0 0 63.546 Cu .15625 .28125 .65625 0 0 0 63.546 Cu .15625 .34375 .71875 0 0 0 63.546 Cu .21875 .28125 .71875 0 0 0 63.546 Cu .21875 .34375 .65625 0 0 0 63.546 Cu .15625 .40625 .53125 0 0 0 63.546 Cu .15625 .46875 .59375 0 0 0 63.546 Cu .21875 .40625 .59375 0 0 0 63.546 Cu .21875 .46875 .53125 0 0 0 63.546 Cu .15625 .40625 .65625 0 0 0 63.546 Cu .15625 .46875 .71875 0 0 0 63.546 Cu .21875 .40625 .71875 0 0 0 63.546 Cu .21875 .46875 .65625 0 0 0 63.546 Cu .03125 .28125 .78125 0 0 0 63.546 Cu .03125 .34375 .84375 0 0 0 63.546 Cu .09375 .28125 .84375 0 0 0 63.546 Cu .09375 .34375 .78125 0 0 0 63.546 Cu .03125 .28125 .90625 0 0 0 63.546 Cu .03125 .34375 .96875 0 0 0 63.546 Cu .09375 .28125 .96875 0 0 0 63.546 Cu .09375 .34375 .90625 0 0 0 63.546 Cu .03125 .40625 .78125 0 0 0 63.546 Cu .03125 .46875 .84375 0 0 0 63.546 Cu .09375 .40625 .84375 0 0 0 63.546 Cu .09375 .46875 .78125 0 0 0 63.546 Cu .03125 .40625 .90625 0 0 0 63.546 Cu .03125 .46875 .96875 0 0 0 63.546 Cu .09375 .40625 .96875 0 0 0 63.546 Cu .09375 .46875 .90625 0 0 0 63.546 Cu .15625 .28125 .78125 0 0 0 63.546 Cu .15625 .34375 .84375 0 0 0 63.546 Cu .21875 .28125 .84375 0 0 0 63.546 Cu .21875 .34375 .78125 0 0 0 63.546 Cu .15625 .28125 .90625 0 0 0 63.546 Cu .15625 .34375 .96875 0 0 0 63.546 Cu .21875 .28125 .96875 0 0 0 63.546 Cu .21875 .34375 .90625 0 0 0 63.546 Cu .15625 .40625 .78125 0 0 0 63.546 Cu .15625 .46875 .84375 0 0 0 63.546 Cu .21875 .40625 .84375 0 0 0 63.546 Cu .21875 .46875 .78125 0 0 0 63.546 Cu .15625 .40625 .90625 0 0 0 63.546 Cu .15625 .46875 .96875 0 0 0 63.546 Cu .21875 .40625 .96875 0 0 0 63.546 Cu .21875 .46875 .90625 0 0 0 63.546 Cu .03125 .53125 .03125 0 0 0 63.546 Cu .03125 .59375 .09375 0 0 0 63.546 Cu .09375 .53125 .09375 0 0 0 63.546 Cu .09375 .59375 .03125 0 0 0 63.546 Cu .03125 .53125 .15625 0 0 0 63.546 Cu .03125 .59375 .21875 0 0 0 63.546 Cu .09375 .53125 .21875 0 0 0 63.546 Cu .09375 .59375 .15625 0 0 0 63.546 Cu .03125 .65625 .03125 0 0 0 63.546 Cu .03125 .71875 .09375 0 0 0 63.546 Cu .09375 .65625 .09375 0 0 0 63.546 Cu .09375 .71875 .03125 0 0 0 63.546 Cu .03125 .65625 .15625 0 0 0 63.546 Cu .03125 .71875 .21875 0 0 0 63.546 Cu .09375 .65625 .21875 0 0 0 63.546 Cu .09375 .71875 .15625 0 0 0 63.546 Cu .15625 .53125 .03125 0 0 0 63.546 Cu .15625 .59375 .09375 0 0 0 63.546 Cu .21875 .53125 .09375 0 0 0 63.546 Cu .21875 .59375 .03125 0 0 0 63.546 Cu .15625 .53125 .15625 0 0 0 63.546 Cu .15625 .59375 .21875 0 0 0 63.546 Cu .21875 .53125 .21875 0 0 0 63.546 Cu .21875 .59375 .15625 0 0 0 63.546 Cu .15625 .65625 .03125 0 0 0 63.546 Cu .15625 .71875 .09375 0 0 0 63.546 Cu .21875 .65625 .09375 0 0 0 63.546 Cu .21875 .71875 .03125 0 0 0 63.546 Cu .15625 .65625 .15625 0 0 0 63.546 Cu .15625 .71875 .21875 0 0 0 63.546 Cu .21875 .65625 .21875 0 0 0 63.546 Cu .21875 .71875 .15625 0 0 0 63.546 Cu .03125 .53125 .28125 0 0 0 63.546 Cu .03125 .59375 .34375 0 0 0 63.546 Cu .09375 .53125 .34375 0 0 0 63.546 Cu .09375 .59375 .28125 0 0 0 63.546 Cu .03125 .53125 .40625 0 0 0 63.546 Cu .03125 .59375 .46875 0 0 0 63.546 Cu .09375 .53125 .46875 0 0 0 63.546 Cu .09375 .59375 .40625 0 0 0 63.546 Cu .03125 .65625 .28125 0 0 0 63.546 Cu .03125 .71875 .34375 0 0 0 63.546 Cu .09375 .65625 .34375 0 0 0 63.546 Cu .09375 .71875 .28125 0 0 0 63.546 Cu .03125 .65625 .40625 0 0 0 63.546 Cu .03125 .71875 .46875 0 0 0 63.546 Cu .09375 .65625 .46875 0 0 0 63.546 Cu .09375 .71875 .40625 0 0 0 63.546 Cu .15625 .53125 .28125 0 0 0 63.546 Cu .15625 .59375 .34375 0 0 0 63.546 Cu .21875 .53125 .34375 0 0 0 63.546 Cu .21875 .59375 .28125 0 0 0 63.546 Cu .15625 .53125 .40625 0 0 0 63.546 Cu .15625 .59375 .46875 0 0 0 63.546 Cu .21875 .53125 .46875 0 0 0 63.546 Cu .21875 .59375 .40625 0 0 0 63.546 Cu .15625 .65625 .28125 0 0 0 63.546 Cu .15625 .71875 .34375 0 0 0 63.546 Cu .21875 .65625 .34375 0 0 0 63.546 Cu .21875 .71875 .28125 0 0 0 63.546 Cu .15625 .65625 .40625 0 0 0 63.546 Cu .15625 .71875 .46875 0 0 0 63.546 Cu .21875 .65625 .46875 0 0 0 63.546 Cu .21875 .71875 .40625 0 0 0 63.546 Cu .03125 .53125 .53125 0 0 0 63.546 Cu .03125 .59375 .59375 0 0 0 63.546 Cu .09375 .53125 .59375 0 0 0 63.546 Cu .09375 .59375 .53125 0 0 0 63.546 Cu .03125 .53125 .65625 0 0 0 63.546 Cu .03125 .59375 .71875 0 0 0 63.546 Cu .09375 .53125 .71875 0 0 0 63.546 Cu .09375 .59375 .65625 0 0 0 63.546 Cu .03125 .65625 .53125 0 0 0 63.546 Cu .03125 .71875 .59375 0 0 0 63.546 Cu .09375 .65625 .59375 0 0 0 63.546 Cu .09375 .71875 .53125 0 0 0 63.546 Cu .03125 .65625 .65625 0 0 0 63.546 Cu .03125 .71875 .71875 0 0 0 63.546 Cu .09375 .65625 .71875 0 0 0 63.546 Cu .09375 .71875 .65625 0 0 0 63.546 Cu .15625 .53125 .53125 0 0 0 63.546 Cu .15625 .59375 .59375 0 0 0 63.546 Cu .21875 .53125 .59375 0 0 0 63.546 Cu .21875 .59375 .53125 0 0 0 63.546 Cu .15625 .53125 .65625 0 0 0 63.546 Cu .15625 .59375 .71875 0 0 0 63.546 Cu .21875 .53125 .71875 0 0 0 63.546 Cu .21875 .59375 .65625 0 0 0 63.546 Cu .15625 .65625 .53125 0 0 0 63.546 Cu .15625 .71875 .59375 0 0 0 63.546 Cu .21875 .65625 .59375 0 0 0 63.546 Cu .21875 .71875 .53125 0 0 0 63.546 Cu .15625 .65625 .65625 0 0 0 63.546 Cu .15625 .71875 .71875 0 0 0 63.546 Cu .21875 .65625 .71875 0 0 0 63.546 Cu .21875 .71875 .65625 0 0 0 63.546 Cu .03125 .53125 .78125 0 0 0 63.546 Cu .03125 .59375 .84375 0 0 0 63.546 Cu .09375 .53125 .84375 0 0 0 63.546 Cu .09375 .59375 .78125 0 0 0 63.546 Cu .03125 .53125 .90625 0 0 0 63.546 Cu .03125 .59375 .96875 0 0 0 63.546 Cu .09375 .53125 .96875 0 0 0 63.546 Cu .09375 .59375 .90625 0 0 0 63.546 Cu .03125 .65625 .78125 0 0 0 63.546 Cu .03125 .71875 .84375 0 0 0 63.546 Cu .09375 .65625 .84375 0 0 0 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63.546 Cu .78125 .40625 .65625 0 0 0 63.546 Cu .78125 .46875 .71875 0 0 0 63.546 Cu .84375 .40625 .71875 0 0 0 63.546 Cu .84375 .46875 .65625 0 0 0 63.546 Cu .90625 .28125 .53125 0 0 0 63.546 Cu .90625 .34375 .59375 0 0 0 63.546 Cu .96875 .28125 .59375 0 0 0 63.546 Cu .96875 .34375 .53125 0 0 0 63.546 Cu .90625 .28125 .65625 0 0 0 63.546 Cu .90625 .34375 .71875 0 0 0 63.546 Cu .96875 .28125 .71875 0 0 0 63.546 Cu .96875 .34375 .65625 0 0 0 63.546 Cu .90625 .40625 .53125 0 0 0 63.546 Cu .90625 .46875 .59375 0 0 0 63.546 Cu .96875 .40625 .59375 0 0 0 63.546 Cu .96875 .46875 .53125 0 0 0 63.546 Cu .90625 .40625 .65625 0 0 0 63.546 Cu .90625 .46875 .71875 0 0 0 63.546 Cu .96875 .40625 .71875 0 0 0 63.546 Cu .96875 .46875 .65625 0 0 0 63.546 Cu .78125 .28125 .78125 0 0 0 63.546 Cu .78125 .34375 .84375 0 0 0 63.546 Cu .84375 .28125 .84375 0 0 0 63.546 Cu .84375 .34375 .78125 0 0 0 63.546 Cu .78125 .28125 .90625 0 0 0 63.546 Cu .78125 .34375 .96875 0 0 0 63.546 Cu .84375 .28125 .96875 0 0 0 63.546 Cu .84375 .34375 .90625 0 0 0 63.546 Cu .78125 .40625 .78125 0 0 0 63.546 Cu .78125 .46875 .84375 0 0 0 63.546 Cu .84375 .40625 .84375 0 0 0 63.546 Cu .84375 .46875 .78125 0 0 0 63.546 Cu .78125 .40625 .90625 0 0 0 63.546 Cu .78125 .46875 .96875 0 0 0 63.546 Cu .84375 .40625 .96875 0 0 0 63.546 Cu .84375 .46875 .90625 0 0 0 63.546 Cu .90625 .28125 .78125 0 0 0 63.546 Cu .90625 .34375 .84375 0 0 0 63.546 Cu .96875 .28125 .84375 0 0 0 63.546 Cu .96875 .34375 .78125 0 0 0 63.546 Cu .90625 .28125 .90625 0 0 0 63.546 Cu .90625 .34375 .96875 0 0 0 63.546 Cu .96875 .28125 .96875 0 0 0 63.546 Cu .96875 .34375 .90625 0 0 0 63.546 Cu .90625 .40625 .78125 0 0 0 63.546 Cu .90625 .46875 .84375 0 0 0 63.546 Cu .96875 .40625 .84375 0 0 0 63.546 Cu .96875 .46875 .78125 0 0 0 63.546 Cu .90625 .40625 .90625 0 0 0 63.546 Cu .90625 .46875 .96875 0 0 0 63.546 Cu .96875 .40625 .96875 0 0 0 63.546 Cu .96875 .46875 .90625 0 0 0 63.546 Cu .78125 .53125 .03125 0 0 0 63.546 Cu .78125 .59375 .09375 0 0 0 63.546 Cu .84375 .53125 .09375 0 0 0 63.546 Cu .84375 .59375 .03125 0 0 0 63.546 Cu .78125 .53125 .15625 0 0 0 63.546 Cu .78125 .59375 .21875 0 0 0 63.546 Cu .84375 .53125 .21875 0 0 0 63.546 Cu .84375 .59375 .15625 0 0 0 63.546 Cu .78125 .65625 .03125 0 0 0 63.546 Cu .78125 .71875 .09375 0 0 0 63.546 Cu .84375 .65625 .09375 0 0 0 63.546 Cu .84375 .71875 .03125 0 0 0 63.546 Cu .78125 .65625 .15625 0 0 0 63.546 Cu .78125 .71875 .21875 0 0 0 63.546 Cu .84375 .65625 .21875 0 0 0 63.546 Cu .84375 .71875 .15625 0 0 0 63.546 Cu .90625 .53125 .03125 0 0 0 63.546 Cu .90625 .59375 .09375 0 0 0 63.546 Cu .96875 .53125 .09375 0 0 0 63.546 Cu .96875 .59375 .03125 0 0 0 63.546 Cu .90625 .53125 .15625 0 0 0 63.546 Cu .90625 .59375 .21875 0 0 0 63.546 Cu .96875 .53125 .21875 0 0 0 63.546 Cu .96875 .59375 .15625 0 0 0 63.546 Cu .90625 .65625 .03125 0 0 0 63.546 Cu .90625 .71875 .09375 0 0 0 63.546 Cu .96875 .65625 .09375 0 0 0 63.546 Cu .96875 .71875 .03125 0 0 0 63.546 Cu .90625 .65625 .15625 0 0 0 63.546 Cu .90625 .71875 .21875 0 0 0 63.546 Cu .96875 .65625 .21875 0 0 0 63.546 Cu .96875 .71875 .15625 0 0 0 63.546 Cu .78125 .53125 .28125 0 0 0 63.546 Cu .78125 .59375 .34375 0 0 0 63.546 Cu .84375 .53125 .34375 0 0 0 63.546 Cu .84375 .59375 .28125 0 0 0 63.546 Cu .78125 .53125 .40625 0 0 0 63.546 Cu .78125 .59375 .46875 0 0 0 63.546 Cu .84375 .53125 .46875 0 0 0 63.546 Cu .84375 .59375 .40625 0 0 0 63.546 Cu .78125 .65625 .28125 0 0 0 63.546 Cu .78125 .71875 .34375 0 0 0 63.546 Cu .84375 .65625 .34375 0 0 0 63.546 Cu .84375 .71875 .28125 0 0 0 63.546 Cu .78125 .65625 .40625 0 0 0 63.546 Cu .78125 .71875 .46875 0 0 0 63.546 Cu .84375 .65625 .46875 0 0 0 63.546 Cu .84375 .71875 .40625 0 0 0 63.546 Cu .90625 .53125 .28125 0 0 0 63.546 Cu .90625 .59375 .34375 0 0 0 63.546 Cu .96875 .53125 .34375 0 0 0 63.546 Cu .96875 .59375 .28125 0 0 0 63.546 Cu .90625 .53125 .40625 0 0 0 63.546 Cu .90625 .59375 .46875 0 0 0 63.546 Cu .96875 .53125 .46875 0 0 0 63.546 Cu .96875 .59375 .40625 0 0 0 63.546 Cu .90625 .65625 .28125 0 0 0 63.546 Cu .90625 .71875 .34375 0 0 0 63.546 Cu .96875 .65625 .34375 0 0 0 63.546 Cu .96875 .71875 .28125 0 0 0 63.546 Cu .90625 .65625 .40625 0 0 0 63.546 Cu .90625 .71875 .46875 0 0 0 63.546 Cu .96875 .65625 .46875 0 0 0 63.546 Cu .96875 .71875 .40625 0 0 0 63.546 Cu .78125 .53125 .53125 0 0 0 63.546 Cu .78125 .59375 .59375 0 0 0 63.546 Cu .84375 .53125 .59375 0 0 0 63.546 Cu .84375 .59375 .53125 0 0 0 63.546 Cu .78125 .53125 .65625 0 0 0 63.546 Cu .78125 .59375 .71875 0 0 0 63.546 Cu .84375 .53125 .71875 0 0 0 63.546 Cu .84375 .59375 .65625 0 0 0 63.546 Cu .78125 .65625 .53125 0 0 0 63.546 Cu .78125 .71875 .59375 0 0 0 63.546 Cu .84375 .65625 .59375 0 0 0 63.546 Cu .84375 .71875 .53125 0 0 0 63.546 Cu .78125 .65625 .65625 0 0 0 63.546 Cu .78125 .71875 .71875 0 0 0 63.546 Cu .84375 .65625 .71875 0 0 0 63.546 Cu .84375 .71875 .65625 0 0 0 63.546 Cu .90625 .53125 .53125 0 0 0 63.546 Cu .90625 .59375 .59375 0 0 0 63.546 Cu .96875 .53125 .59375 0 0 0 63.546 Cu .96875 .59375 .53125 0 0 0 63.546 Cu .90625 .53125 .65625 0 0 0 63.546 Cu .90625 .59375 .71875 0 0 0 63.546 Cu .96875 .53125 .71875 0 0 0 63.546 Cu .96875 .59375 .65625 0 0 0 63.546 Cu .90625 .65625 .53125 0 0 0 63.546 Cu .90625 .71875 .59375 0 0 0 63.546 Cu .96875 .65625 .59375 0 0 0 63.546 Cu .96875 .71875 .53125 0 0 0 63.546 Cu .90625 .65625 .65625 0 0 0 63.546 Cu .90625 .71875 .71875 0 0 0 63.546 Cu .96875 .65625 .71875 0 0 0 63.546 Cu .96875 .71875 .65625 0 0 0 63.546 Cu .78125 .53125 .78125 0 0 0 63.546 Cu .78125 .59375 .84375 0 0 0 63.546 Cu .84375 .53125 .84375 0 0 0 63.546 Cu .84375 .59375 .78125 0 0 0 63.546 Cu .78125 .53125 .90625 0 0 0 63.546 Cu .78125 .59375 .96875 0 0 0 63.546 Cu .84375 .53125 .96875 0 0 0 63.546 Cu .84375 .59375 .90625 0 0 0 63.546 Cu .78125 .65625 .78125 0 0 0 63.546 Cu .78125 .71875 .84375 0 0 0 63.546 Cu .84375 .65625 .84375 0 0 0 63.546 Cu .84375 .71875 .78125 0 0 0 63.546 Cu .78125 .65625 .90625 0 0 0 63.546 Cu .78125 .71875 .96875 0 0 0 63.546 Cu .84375 .65625 .96875 0 0 0 63.546 Cu .84375 .71875 .90625 0 0 0 63.546 Cu .90625 .53125 .78125 0 0 0 63.546 Cu .90625 .59375 .84375 0 0 0 63.546 Cu .96875 .53125 .84375 0 0 0 63.546 Cu .96875 .59375 .78125 0 0 0 63.546 Cu .90625 .53125 .90625 0 0 0 63.546 Cu .90625 .59375 .96875 0 0 0 63.546 Cu .96875 .53125 .96875 0 0 0 63.546 Cu .96875 .59375 .90625 0 0 0 63.546 Cu .90625 .65625 .78125 0 0 0 63.546 Cu .90625 .71875 .84375 0 0 0 63.546 Cu .96875 .65625 .84375 0 0 0 63.546 Cu .96875 .71875 .78125 0 0 0 63.546 Cu .90625 .65625 .90625 0 0 0 63.546 Cu .90625 .71875 .96875 0 0 0 63.546 Cu .96875 .65625 .96875 0 0 0 63.546 Cu .96875 .71875 .90625 0 0 0 63.546 Cu .78125 .78125 .03125 0 0 0 63.546 Cu .78125 .84375 .09375 0 0 0 63.546 Cu .84375 .78125 .09375 0 0 0 63.546 Cu .84375 .84375 .03125 0 0 0 63.546 Cu .78125 .78125 .15625 0 0 0 63.546 Cu .78125 .84375 .21875 0 0 0 63.546 Cu .84375 .78125 .21875 0 0 0 63.546 Cu .84375 .84375 .15625 0 0 0 63.546 Cu .78125 .90625 .03125 0 0 0 63.546 Cu .78125 .96875 .09375 0 0 0 63.546 Cu .84375 .90625 .09375 0 0 0 63.546 Cu .84375 .96875 .03125 0 0 0 63.546 Cu .78125 .90625 .15625 0 0 0 63.546 Cu .78125 .96875 .21875 0 0 0 63.546 Cu .84375 .90625 .21875 0 0 0 63.546 Cu .84375 .96875 .15625 0 0 0 63.546 Cu .90625 .78125 .03125 0 0 0 63.546 Cu .90625 .84375 .09375 0 0 0 63.546 Cu .96875 .78125 .09375 0 0 0 63.546 Cu .96875 .84375 .03125 0 0 0 63.546 Cu .90625 .78125 .15625 0 0 0 63.546 Cu .90625 .84375 .21875 0 0 0 63.546 Cu .96875 .78125 .21875 0 0 0 63.546 Cu .96875 .84375 .15625 0 0 0 63.546 Cu .90625 .90625 .03125 0 0 0 63.546 Cu .90625 .96875 .09375 0 0 0 63.546 Cu .96875 .90625 .09375 0 0 0 63.546 Cu .96875 .96875 .03125 0 0 0 63.546 Cu .90625 .90625 .15625 0 0 0 63.546 Cu .90625 .96875 .21875 0 0 0 63.546 Cu .96875 .90625 .21875 0 0 0 63.546 Cu .96875 .96875 .15625 0 0 0 63.546 Cu .78125 .78125 .28125 0 0 0 63.546 Cu .78125 .84375 .34375 0 0 0 63.546 Cu .84375 .78125 .34375 0 0 0 63.546 Cu .84375 .84375 .28125 0 0 0 63.546 Cu .78125 .78125 .40625 0 0 0 63.546 Cu .78125 .84375 .46875 0 0 0 63.546 Cu .84375 .78125 .46875 0 0 0 63.546 Cu .84375 .84375 .40625 0 0 0 63.546 Cu .78125 .90625 .28125 0 0 0 63.546 Cu .78125 .96875 .34375 0 0 0 63.546 Cu .84375 .90625 .34375 0 0 0 63.546 Cu .84375 .96875 .28125 0 0 0 63.546 Cu .78125 .90625 .40625 0 0 0 63.546 Cu .78125 .96875 .46875 0 0 0 63.546 Cu .84375 .90625 .46875 0 0 0 63.546 Cu .84375 .96875 .40625 0 0 0 63.546 Cu .90625 .78125 .28125 0 0 0 63.546 Cu .90625 .84375 .34375 0 0 0 63.546 Cu .96875 .78125 .34375 0 0 0 63.546 Cu .96875 .84375 .28125 0 0 0 63.546 Cu .90625 .78125 .40625 0 0 0 63.546 Cu .90625 .84375 .46875 0 0 0 63.546 Cu .96875 .78125 .46875 0 0 0 63.546 Cu .96875 .84375 .40625 0 0 0 63.546 Cu .90625 .90625 .28125 0 0 0 63.546 Cu .90625 .96875 .34375 0 0 0 63.546 Cu .96875 .90625 .34375 0 0 0 63.546 Cu .96875 .96875 .28125 0 0 0 63.546 Cu .90625 .90625 .40625 0 0 0 63.546 Cu .90625 .96875 .46875 0 0 0 63.546 Cu .96875 .90625 .46875 0 0 0 63.546 Cu .96875 .96875 .40625 0 0 0 63.546 Cu .78125 .78125 .53125 0 0 0 63.546 Cu .78125 .84375 .59375 0 0 0 63.546 Cu .84375 .78125 .59375 0 0 0 63.546 Cu .84375 .84375 .53125 0 0 0 63.546 Cu .78125 .78125 .65625 0 0 0 63.546 Cu .78125 .84375 .71875 0 0 0 63.546 Cu .84375 .78125 .71875 0 0 0 63.546 Cu .84375 .84375 .65625 0 0 0 63.546 Cu .78125 .90625 .53125 0 0 0 63.546 Cu .78125 .96875 .59375 0 0 0 63.546 Cu .84375 .90625 .59375 0 0 0 63.546 Cu .84375 .96875 .53125 0 0 0 63.546 Cu .78125 .90625 .65625 0 0 0 63.546 Cu .78125 .96875 .71875 0 0 0 63.546 Cu .84375 .90625 .71875 0 0 0 63.546 Cu .84375 .96875 .65625 0 0 0 63.546 Cu .90625 .78125 .53125 0 0 0 63.546 Cu .90625 .84375 .59375 0 0 0 63.546 Cu .96875 .78125 .59375 0 0 0 63.546 Cu .96875 .84375 .53125 0 0 0 63.546 Cu .90625 .78125 .65625 0 0 0 63.546 Cu .90625 .84375 .71875 0 0 0 63.546 Cu .96875 .78125 .71875 0 0 0 63.546 Cu .96875 .84375 .65625 0 0 0 63.546 Cu .90625 .90625 .53125 0 0 0 63.546 Cu .90625 .96875 .59375 0 0 0 63.546 Cu .96875 .90625 .59375 0 0 0 63.546 Cu .96875 .96875 .53125 0 0 0 63.546 Cu .90625 .90625 .65625 0 0 0 63.546 Cu .90625 .96875 .71875 0 0 0 63.546 Cu .96875 .90625 .71875 0 0 0 63.546 Cu .96875 .96875 .65625 0 0 0 63.546 Cu .78125 .78125 .78125 0 0 0 63.546 Cu .78125 .84375 .84375 0 0 0 63.546 Cu .84375 .78125 .84375 0 0 0 63.546 Cu .84375 .84375 .78125 0 0 0 63.546 Cu .78125 .78125 .90625 0 0 0 63.546 Cu .78125 .84375 .96875 0 0 0 63.546 Cu .84375 .78125 .96875 0 0 0 63.546 Cu .84375 .84375 .90625 0 0 0 63.546 Cu .78125 .90625 .78125 0 0 0 63.546 Cu .78125 .96875 .84375 0 0 0 63.546 Cu .84375 .90625 .84375 0 0 0 63.546 Cu .84375 .96875 .78125 0 0 0 63.546 Cu .78125 .90625 .90625 0 0 0 63.546 Cu .78125 .96875 .96875 0 0 0 63.546 Cu .84375 .90625 .96875 0 0 0 63.546 Cu .84375 .96875 .90625 0 0 0 63.546 Cu .90625 .78125 .78125 0 0 0 63.546 Cu .90625 .84375 .84375 0 0 0 63.546 Cu .96875 .78125 .84375 0 0 0 63.546 Cu .96875 .84375 .78125 0 0 0 63.546 Cu .90625 .78125 .90625 0 0 0 63.546 Cu .90625 .84375 .96875 0 0 0 63.546 Cu .96875 .78125 .96875 0 0 0 63.546 Cu .96875 .84375 .90625 0 0 0 63.546 Cu .90625 .90625 .78125 0 0 0 63.546 Cu .90625 .96875 .84375 0 0 0 63.546 Cu .96875 .90625 .84375 0 0 0 63.546 Cu .96875 .96875 .78125 0 0 0 63.546 Cu .90625 .90625 .90625 0 0 0 63.546 Cu .90625 .96875 .96875 0 0 0 63.546 Cu .96875 .90625 .96875 0 0 0 63.546 Cu .96875 .96875 .90625 0 0 0 # Analysis of this configuration: # # supercell volume = 23887.872 = 23887.872 A^3 # avg. atomic volume = 11.664 = 11.664 A^3 # atomic number density = 0.0857338820301783 = 0.0857338820301783 A^-3 # avg. mass density = 9.04669015864521 g/cm^3 # # 2048 mobile atoms, # average velocity = ( 0 0 0 ), # total kinetic energy = 0 = 0 [eV] # avg. atomic kinetic energy = 0 = 0 [eV] # = 0 [kJ/mol] # MD temperature = 0 = 0 [K]. # # -------------- Species Summary -------------- # Type Mass[amu] Count Abundance Wt. Pct. # Cu 63.546 2048 100.00% 100.00% # ---------------------------------------------