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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.650035096299845 .750048577072958 .75005212116332 .750048577072958 .650035096299845 .650041849763042 .650031590353003 .850044144368788 .650075490535484 .750068144145617 .950037755680518 .750068395069094 .650059695873423 .950036202408743 .750100036349519 .750098424616379 .850078959127731 .650039787375833 .850040186570034 .0500112922807754 .650001251180682 .950008477641927 .149998530293093 .750211006054654 .850185863929633 .149932959181137 .750046927500241 .950058923784829 .0500335198926082 .650090019930659 .850065413573872 .249949471577497 .650089782104247 .950042199149857 .349928031906761 .750121316287064 .850100239065276 .349889222295053 .750204072713181 .950122494736155 .249855575395197 .650049136785399 .850049499033923 .449949251481461 .650043371835609 .95003284410664 .549984205337939 .750051247506036 .850046396383593 .549982453567603 .750092787586637 .950052480061138 .449899866023495 .650041849763042 .850044144368788 .650031590353003 .650075490535484 .950037755680518 .750068144145617 .750100036349519 .850078959127731 .750098424616379 .750068395069094 .950036202408743 .650059695873423 .650077717041195 .850058394307263 .850058394307263 .650026366811939 .950021088316591 .950021088316591 .750176484940297 .850151342815276 .950096940339827 .750176484940297 .950096940339827 .850151342815276 .849830812450265 .0500994160441224 .0500994160441224 .850116700962312 .149801169704011 .149801169704011 .951238838990542 .0504129484301495 .149174109439607 .951238838990542 .149174109439607 .0504129484301495 .850520195964012 .0500994160441224 .249514587129698 .850303905955815 .149932959181137 .349670951919165 .950102885911658 .0500994160441224 .349886899237892 .950611778726139 .149801169704011 .249318657946753 .850069463055182 .0500335198926082 .449922036070062 .850010434003556 .149999028689308 .549995029400432 .949999563519693 .0500007351218383 .550001857811589 .950003205200518 .149998530293093 .450014268425124 .850015725838408 .0500004854564915 .650009938053972 .850117912647214 .149932959181137 .750141017436783 .950004204989374 .0500007351218383 .749977043812687 .9500008865366 .149998530293093 .649996280581115 .850441450743472 .0500335198926082 .850454022702145 .850461394866717 .149801169704011 .95039183153961 .950925306604515 .0500994160441224 .950960089698225 .9502005657896 .149801169704011 .850257844616859 .850520195964012 .249514587129698 .0500994160441224 .850303905955815 .349670951919165 .149932959181137 .950611778726139 .249318657946753 .149801169704011 .950102885911658 .349886899237892 .0500994160441224 .850284108232253 .249750674861457 .249750674861457 .850134756097774 .349844166680438 .349844166680438 .950166456862985 .249789679243683 .349729754024952 .950166456862985 .349729754024952 .249789679243683 .85009469005902 .249927243965665 .449871803515236 .85004685682774 .349948292049817 .549969913769176 .95000170643253 .249995838809626 .550001857811589 .950056100432782 .349892196599151 .449872278250611 .850040952842246 .249960278401781 .650060170608798 .850079419571878 .349899503206334 .750110964414807 .950067775940701 .249888360165967 .750134189025627 .950023065996666 .349945933815925 .650059695873423 .850205363011713 .249816571012971 .850217934970386 .850185859847774 .349788998027205 .950141995954442 .950298246340112 .24963219033278 .950333029433822 .950100560711471 .349808499245492 .85017893058816 .850069463055182 .449922036070062 .0500335198926082 .850010434003556 .549995029400432 .149999028689308 .950003205200518 .450014268425124 .149998530293093 .949999563519693 .550001857811589 .0500007351218383 .85009469005902 .449871803515236 .249927243965665 .85004685682774 .549969913769176 .349948292049817 .950056100432782 .449872278250611 .349892196599151 .95000170643253 .550001857811589 .249995838809626 .850060240389351 .449927971543915 .449927971543916 .850041608917357 .549984205337939 .549984205337939 .950028961247071 .449946245394307 .549970150678139 .950028961247071 .549970150678139 .449946245394307 .850043962736956 .44995236406146 .650031590353003 .850042413358401 .549984205337939 .750047884002561 .950033872820949 .449914126694432 .750082198805417 .95002651051372 .549986209317743 .650027577173548 .850069135662691 .449899391288121 .850079674244809 .850023044678219 .549969913769176 .950020589920375 .950034989599516 .44993569354292 .9500569236242 .950012263591467 .549970150678139 .85002960350068 .850015725838408 .650009938053973 .0500004854564915 .850117912647214 .750141017436783 .149932959181137 .9500008865366 .649996280581115 .149998530293093 .950004204989374 .749977043812686 .0500007351218383 .850040952842246 .650060170608798 .249960278401781 .850079419571878 .750110964414807 .349899503206334 .950023065996666 .650059695873423 .349945933815925 .950067775940701 .750134189025627 .249888360165967 .850043962736956 .650031590353003 .449952364061459 .850042413358401 .750047884002561 .549984205337939 .95002651051372 .650027577173548 .549986209317743 .950033872820949 .750082198805417 .449914126694432 .850043565597916 .650031590353003 .650031590353003 .850074976102539 .750096672846043 .750096672846043 .950031422087599 .650059695873423 .750066140165812 .950031422087599 .750066140165813 .650059695873423 .850052858010296 .650060170608798 .850055281727265 .850130523321878 .750166133068039 .950086659428546 .950001955163399 .649996280581115 .950003186407426 .950078333099638 .750165896159076 .850137082144339 .850441450743472 .850454022702145 .0500335198926082 .850461394866717 .950391831539609 .149801169704011 .9502005657896 .850257844616859 .149801169704011 .950925306604515 .950960089698225 .0500994160441224 .850205363011713 .850217934970386 .249816571012971 .850185859847774 .950141995954442 .349788998027205 .950100560711471 .85017893058816 .349808499245492 .950298246340112 .950333029433822 .24963219033278 .850069135662691 .850079674244809 .449899391288121 .850023044678219 .950020589920375 .549969913769176 .950012263591467 .85002960350068 .549970150678139 .950034989599516 .9500569236242 .44993569354292 .850052858010296 .850055281727265 .650060170608798 .850130523321878 .950086659428546 .750166133068039 .950078333099638 .850137082144339 .750165896159076 .950001955163399 .950003186407426 .649996280581115 .850179808615385 .850190347197502 .850190347197502 .850343348758677 .950273785431569 .950273785431569 .950232350188597 .850336419499063 .950254284213282 .950232350188598 .950254284213282 .850336419499063 # 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% # ---------------------------------------------