98 lines
1.4 KiB
Plaintext
98 lines
1.4 KiB
Plaintext
LAMMPS data file via write_data, version 29 Aug 2024, timestep = 64, units = real
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8 atoms
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2 atom types
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7 bonds
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2 bond types
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12 angles
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2 angle types
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9 dihedrals
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1 dihedral types
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-5 5 xlo xhi
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-5 5 ylo yhi
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-5 5 zlo zhi
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Masses
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1 12.01115
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2 1.00797
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Pair Coeffs # lj/cut/coul/cut
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1 0.066 3.5
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2 0.0300003 2.5
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Bond Coeffs # harmonic
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1 268 1.529
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2 340 1.09
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Angle Coeffs # harmonic
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1 37.5 110.7
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2 33 107.8
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Dihedral Coeffs # opls
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1 0 0 0.318 0
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Atoms # full
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1 1 1 -0.18 4.450690671089314 -4.83133647736812 4.992428212375868 0 1 -1
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2 1 1 -0.18 -4.022291647324266 -4.942324611094984 -4.995836359730008 1 1 0
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3 1 2 0.06 4.1294147504666165 -3.9160894986014068 4.495489435092607 0 1 -1
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4 1 2 0.06 3.9961668185396193 4.3269540139496785 4.470098784261843 0 0 -1
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5 1 2 0.06 4.059021520856406 -4.816007407764785 -3.990885907539094 0 1 0
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6 1 2 0.06 -3.5752328984263166 -4.071671221696795 -4.5159098704661425 1 1 0
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7 1 2 0.06 -3.6980390300174055 4.172581688097945 -4.448408184535642 1 0 0
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8 1 2 0.06 -3.6233701851839633 4.991333514478468 3.9918638905405723 1 0 -1
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Velocities
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1 0 0 0
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2 0 0 0
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3 0 0 0
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4 0 0 0
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5 0 0 0
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6 0 0 0
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7 0 0 0
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8 0 0 0
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Bonds
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1 1 1 2
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2 2 1 3
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3 2 1 4
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4 2 1 5
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5 2 2 6
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6 2 2 7
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7 2 2 8
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Angles
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1 1 2 1 3
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2 1 2 1 4
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3 1 2 1 5
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4 2 3 1 4
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5 2 3 1 5
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6 2 4 1 5
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7 1 1 2 6
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8 1 1 2 7
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9 1 1 2 8
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10 2 6 2 7
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11 2 6 2 8
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12 2 7 2 8
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Dihedrals
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1 1 3 1 2 6
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2 1 3 1 2 7
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3 1 3 1 2 8
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4 1 4 1 2 6
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5 1 4 1 2 7
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6 1 4 1 2 8
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7 1 5 1 2 6
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8 1 5 1 2 7
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9 1 5 1 2 8
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