Number of particles = 27 H(1,1) = 14.076142 A H(1,2) = 0.000000 A H(1,3) = 0.000000 A H(2,1) = 0.000000 A H(2,2) = 14.076142 A H(2,3) = 0.000000 A H(3,1) = 0.000000 A H(3,2) = 0.000000 A H(3,3) = 14.076142 A TP Mass(amu) sx sy sz sx1(1/ns) sy1(1/ns) sz1(1/ns) C 12.011000 0.000005 0.000005 0.000005 0.000000 0.000000 0.000000 C 12.011000 0.000005 0.500000 0.500000 0.000000 0.000000 0.000000 C 12.011000 0.500000 0.000005 0.500000 0.000000 0.000000 0.000000 C 12.011000 0.500000 0.500000 0.000005 0.000000 0.000000 0.000000 Zr 91.224000 0.500000 0.500000 0.500000 0.000000 0.000000 0.000000 Zr 91.224000 0.487793 0.000005 0.000005 0.000000 0.000000 0.000000 Zr 91.224000 0.000005 0.500000 0.000005 0.000000 0.000000 0.000000 Zr 91.224000 0.000005 0.000005 0.500000 0.000000 0.000000 0.000000 C 12.011000 0.000005 0.000005 0.999995 0.000000 0.000000 0.000000 C 12.011000 0.500000 0.500000 0.999995 0.000000 0.000000 0.000000 Zr 91.224000 0.487793 0.000005 0.999995 0.000000 0.000000 0.000000 Zr 91.224000 0.000005 0.500000 0.999995 0.000000 0.000000 0.000000 C 12.011000 0.000005 0.999995 0.000005 0.000000 0.000000 0.000000 C 12.011000 0.500000 0.999995 0.500000 0.000000 0.000000 0.000000 Zr 91.224000 0.487793 0.999995 0.000005 0.000000 0.000000 0.000000 Zr 91.224000 0.000005 0.999995 0.500000 0.000000 0.000000 0.000000 C 12.011000 0.000005 0.999995 0.999995 0.000000 0.000000 0.000000 Zr 91.224000 0.487793 0.999995 0.999995 0.000000 0.000000 0.000000 C 12.011000 0.999995 0.000005 0.000005 0.000000 0.000000 0.000000 C 12.011000 0.999995 0.500000 0.500000 0.000000 0.000000 0.000000 Zr 91.224000 0.999995 0.500000 0.000005 0.000000 0.000000 0.000000 Zr 91.224000 0.999995 0.000005 0.500000 0.000000 0.000000 0.000000 C 12.011000 0.999995 0.000005 0.999995 0.000000 0.000000 0.000000 Zr 91.224000 0.999995 0.500000 0.999995 0.000000 0.000000 0.000000 C 12.011000 0.999995 0.999995 0.000005 0.000000 0.000000 0.000000 Zr 91.224000 0.999995 0.999995 0.500000 0.000000 0.000000 0.000000 C 12.011000 0.999995 0.999995 0.999995 0.000000 0.000000 0.000000