Number of particles = 499 # (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) = 18.0750003870952 A H0(1,2) = 0 A H0(1,3) = 0 A # (required) this is the supercell's 1st edge, in A H0(2,1) = 1.10677456843216e-15 A H0(2,2) = 18.0750003870952 A H0(2,3) = 0 A # (required) this is the supercell's 2nd edge, in A H0(3,1) = 1.10677456843216e-15 A H0(3,2) = 1.10677456843216e-15 A H0(3,3) = 18.0750003870952 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. # Each atom is described by a row: # 1st entry is reduced coordinate s1 (dimensionless) # 2nd entry is reduced coordinate s2 (dimensionless) # 3rd entry is reduced coordinate s3 (dimensionless) # real coordinates x = s * H, x, s are 1x3 row vectors .NO_VELOCITY. # Atom velocities are deemed irrelevant for # this configuration so they are not stored. entry_count = 3 # These properties are piece-wise uniform: 63.546 # (required) atomic mass in a.m.u. 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.950002538636158 .050001960324902 .74999152943981 .949998689830331 .149999755048849 .649999380096852 .850212209917144 .0500893863802884 .850245735140272 .850559402253503 .149966861617335 .950547808365652 .950402757877725 .050265109450993 .950495512794286 .950037766365628 .149966861617335 .850016601587213 .850422197171917 .249670557744644 .050265109450993 .850533154101686 .349462655544144 .14998882653019 .951134334196396 .248854071915752 .149966861617335 .950265687762249 .3496456520284 .050265109450993 .850382849216624 .249709905699937 .249709905699937 .850209847188577 .349786639941125 .349786639941125 .950276282920803 .249716406430308 .349619461159577 .950276282920803 .349619461159577 .249716406430308 .850154416469735 .249904074262757 .449808569229292 .850056855995498 .349942335484094 .549919770051136 .950002122210018 .249997468663675 .550004954164236 .950093149803651 .349843397973294 .449808648351854 .850011117225004 .249992166092402 .6500100284348 .850062283119521 .349934204010181 .750093709646194 .950013133794713 .249979555556399 .750017720308633 .950005057974007 .349986697218024 .650009949312237 .85017286196185 .249885628770642 .850206387184979 .850218364480245 .349777445165585 .950211053831356 .950298247833658 .249690158278491 .950391002750219 .950100559850099 .34982944841435 .850199886454608 .850150211969095 .449816941321763 .0500893863802885 .850019258838142 .54998674506782 .149999838114885 .950004872934114 .450028750586451 .149999755048849 .950001765057878 .550004954164236 .050001960324902 .850154416469735 .449808569229292 .249904074262757 .850056855995498 .549919770051136 .349942335484094 .950093149803651 .449808648351854 .349843397973294 .950002122210018 .550004954164236 .249997468663675 .850084788867302 .449886899999616 .449886899999616 .850044872670421 .549957880901171 .549957880901171 .95003305757645 .44992559731869 .549920401808372 .95003305757645 .549920401808372 .44992559731869 .850041381794248 .449951946713066 .650005265058834 .850045006743928 .549957880901171 .750047467322245 .950033876172097 .449920244202044 .750088323105555 .950026522287515 .549963224847315 .650004596195591 .850086271412859 .44988213662365 .850114374298505 .850052887303912 .549919770051136 .950052478177604 .95008963133144 .449819217567239 .950148122063932 .95003027463385 .549920401808372 .850070377497141 .850006912724365 .650001656342329 .050001294550644 .850037171945418 .75003592940505 .14998882653019 .949998689830331 .649999380096852 .149999755048849 .950002538636158 .74999152943981 .050001960324902 .850011117225004 .6500100284348 .249992166092402 .850062283119521 .750093709646194 .349934204010181 .950005057974007 .650009949312237 .349986697218024 .950013133794713 .750017720308634 .249979555556399 .850041381794248 .650005265058834 .449951946713065 .850045006743928 .750047467322245 .549957880901171 .950026522287515 .650004596195591 .549963224847315 .950033876172097 .750088323105555 .449920244202044 .850040322756809 .650005265058834 .650005265058834 .850050433867952 .750055598796159 .750055598796159 .950027340883161 .650009949312237 .750045500066611 .950027340883161 .750045500066611 .650009949312237 .850042864339805 .6500100284348 .850049327585056 .850070800411188 .750102904421733 .950063489762299 .950001539501795 .649999380096852 .950004822819201 .950041286218545 .750102272664498 .850088290604417 .850212209917144 .850245735140272 .0500893863802884 .850559402253503 .950547808365652 .149966861617335 .950037766365628 .850016601587213 .149966861617335 .950402757877725 .950495512794286 .050265109450993 .85017286196185 .850206387184979 .249885628770642 .850218364480245 .950211053831355 .349777445165586 .950100559850098 .850199886454608 .34982944841435 .950298247833658 .950391002750219 .249690158278491 .850086271412859 .850114374298505 .44988213662365 .850052887303912 .950052478177604 .549919770051136 .95003027463385 .850070377497141 .549920401808372 .95008963133144 .950148122063932 .449819217567239 .850042864339805 .850049327585056 .6500100284348 .850070800411188 .950063489762299 .750102904421733 .950041286218545 .850088290604417 .750102272664498 .950001539501796 .9500048228192 .649999380096852 .850104716904974 .85013281979062 .85013281979062 .850244612632061 .950233018744211 .950233018744211 .950122524762953 .850226134606425 .950181015495445 .950122524762954 .950181015495445 .850226134606425 # Analysis of this configuration: # # supercell volume = 5905.20455127355 = 5905.20455127355 A^3 # avg. atomic volume = 11.8340772570612 = 11.8340772570612 A^3 # atomic number density = 0.0845017299006828 = 0.0845017299006828 A^-3 # avg. mass density = 8.91667273402962 g/cm^3 # # 499 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 63.546 499 100.00% 100.00% # ---------------------------------------------