Number of particles = 32 # (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) = 7.2 A H0(1,2) = 0 A H0(1,3) = 0 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 4.40858287376056e-16 A H0(2,2) = 7.2 A H0(2,3) = 0 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 4.40858287376056e-16 A H0(3,2) = 4.40858287376056e-16 A H0(3,3) = 7.2 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 .125 .121588399950754 .124790462616956 0 0 0 63.546 Cu .125 .376718756446644 .376068008898882 0 0 0 63.546 Cu .375 .124571106993001 .370076959348201 0 0 0 63.546 Cu .375 .373976355886892 .122102980097932 0 0 0 63.546 Cu .125 .124003941867219 .624981155318488 0 0 0 63.546 Cu .125 .376029089111398 .875347653672482 0 0 0 63.546 Cu .375 .127462373292413 .881880098808526 0 0 0 63.546 Cu .375 .373942968593474 .622754655510208 0 0 0 63.546 Cu .125 .622677199533549 .119871919143811 0 0 0 63.546 Cu .125 .874161175435438 .373405444309861 0 0 0 63.546 Cu .375 .627398091774618 .382723414323158 0 0 0 63.546 Cu .375 .87342591594473 .122425827149426 0 0 0 63.546 Cu .125 .626949007097816 .627630885842639 0 0 0 63.546 Cu .125 .876437714415321 .870265014007398 0 0 0 63.546 Cu .375 .627944720531377 .879140803173464 0 0 0 63.546 Cu .375 .874245152466028 .63139807700342 0 0 0 63.546 Cu .625 .125306552193312 .129465921229186 0 0 0 63.546 Cu .625 .37156092803416 .370234621407589 0 0 0 63.546 Cu .875 .126044504448024 .37474940404536 0 0 0 63.546 Cu .875 .372573837535795 .12896535126836 0 0 0 63.546 Cu .625 .12600983851856 .629703218502376 0 0 0 63.546 Cu .625 .375041584327846 .870771728459456 0 0 0 63.546 Cu .875 .124250809315466 .871601013399009 0 0 0 63.546 Cu .875 .372839146044134 .620050077963848 0 0 0 63.546 Cu .625 .626810255249681 .122342118253073 0 0 0 63.546 Cu .625 .870990579678861 .381915299930269 0 0 0 63.546 Cu .875 .625370066103399 .374647256908752 0 0 0 63.546 Cu .875 .875455749964992 .122768908884811 0 0 0 63.546 Cu .625 .625635051213855 .623595757756145 0 0 0 63.546 Cu .625 .877721899207245 .871934416881939 0 0 0 63.546 Cu .875 .625190180240073 .870886584753761 0 0 0 63.546 Cu .875 .877667048583923 .631504961131213 0 0 0 # Analysis of this configuration: # # supercell volume = 373.248 = 373.248 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 # # 32 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 32 100.00% 100.00% # ---------------------------------------------