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Excel is my database, Python is my brain.

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triclinic box = (0 0 0) to (39.36 34.096 30) with tilt (19.68 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221) pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 ...

pair_coeff 1 1 0.1521 3.1507 10.0 pair_coeff 2 2 0.0 1.0 10.0 pair_coeff 1 2 0.0 1.0 10.0 kspace_style pppm 1.0e-4 special_bonds lj/coul 0 0 0.5 Finding 1-2 1-3 1-4 neighbors ...