LAMMPS data file from msi2lmp v3.8 for PyAC_bulk 1280 atoms 128 bonds 0 angles 0 dihedrals 0 impropers 5 atom types 1 bond types -10.320000000 10.320000000 xlo xhi -17.931646038 17.931646038 ylo yhi -9.196614681 9.196614681 zlo zhi 0.225338675 -3.393877748 -0.363656523 xy xz yz Masses 1 26.98154000 2 28.08550000 3 15.99940000 4 15.99940000 5 1.00797000 Pair Coeffs 1 0.0000013297 4.2713219316 2 0.0000018402 3.3019566252 3 0.1554164124 3.1655200879 4 0.1554164124 3.1655200879 5 0.0000000000 0.0000000000 Bond Coeffs 1 553.9350 1.0000 Atoms 1 1 1 1.575000 2.586827862 1.497292339 0.000000000 0 0 0 2 1 2 2.100000 3.405022262 8.885904024 2.679766593 0 0 0 3 1 2 2.100000 3.441353082 2.867020152 2.686199476 0 0 0 4 1 3 -1.050000 3.155524937 -0.004862688 1.061430252 0 0 0 5 1 3 -1.050000 3.594863921 2.739521172 1.064187192 0 0 0 6 1 4 -0.950000 0.995124606 1.708058368 0.993425143 0 0 0 7 1 3 -1.050000 -0.330143482 3.423343273 3.298245183 0 0 0 8 1 3 -1.050000 3.142554965 1.402537899 3.293650032 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