Number of particles = 2 # (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) = 0 A H0(1,2) = 2.573128 A H0(1,3) = 2.573128 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 2.573128 A H0(2,2) = 0 A H0(2,3) = 2.573128 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 2.573128 A H0(3,2) = 2.573128 A H0(3,3) = 0 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] 28.085 Si .375 .375 .375 0 0 0 12.011 C .625 .625 .625 0 0 0 # Analysis of this configuration: # # supercell volume = 34.0732976996124 = 34.0732976996124 A^3 # avg. atomic volume = 17.0366488498062 = 17.0366488498062 A^3 # atomic number density = 0.0586969895791082 = 0.0586969895791082 A^-3 # avg. mass density = 1.95405098225185 g/cm^3 # # 2 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. # Si 28.085 1 50.00% 70.04% # C 12.011 1 50.00% 29.96% # ---------------------------------------------