151 lines
3.1 KiB
Plaintext
151 lines
3.1 KiB
Plaintext
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 100
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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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8 impropers
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2 improper types
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2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi
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1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi
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-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi
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Masses
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1 12.0112
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2 1.00797
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Pair Coeffs # lj/class2/coul/cut
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1 0.062 3.854
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2 0.023 2.878
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Bond Coeffs # class2
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1 1.53 299.67 -501.77 679.81
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2 1.101 345 -691.89 844.6
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Angle Coeffs # class2
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1 110.77 41.453 -10.604 5.129
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2 107.66 39.641 -12.921 -2.4318
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BondBond Coeffs
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1 3.3872 1.53 1.101
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2 5.3316 1.101 1.101
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BondAngle Coeffs
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1 20.754 11.421 1.53 1.101
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2 18.103 18.103 1.101 1.101
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Dihedral Coeffs # class2
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1 -0.1432 0 0.0617 0 -0.153 0
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AngleAngleTorsion Coeffs
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1 -12.564 110.77 110.77
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EndBondTorsion Coeffs
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1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
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MiddleBondTorsion Coeffs
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1 -14.261 -0.5322 -0.4864 1.53
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BondBond13 Coeffs
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1 0 1.101 1.101
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AngleTorsion Coeffs
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1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
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Improper Coeffs # class2
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1 0 0
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2 0 0
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AngleAngle Coeffs
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1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
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2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
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Atoms # full
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1 1 1 -8.0000000000000002e-02 4.4544123665337896e+00 5.1486516372092170e+00 -5.0006962362392784e+00 0 0 0
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2 1 1 -8.0000000000000002e-02 5.9747371453052525e+00 5.0799344018788561e+00 -4.9995040022823884e+00 0 0 0
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3 1 2 2.7000000000000000e-02 4.1025609324394567e+00 6.0613274359488347e+00 -5.5070580540513703e+00 0 0 0
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4 1 2 2.7000000000000000e-02 4.0222670265180884e+00 4.2808733867818995e+00 -5.5237599275364175e+00 0 0 0
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5 1 2 2.7000000000000000e-02 4.0608188439305533e+00 5.1567248480305103e+00 -3.9719768549622634e+00 0 0 0
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6 1 2 2.7000000000000000e-02 6.4075897652590026e+00 5.9527908182889586e+00 -4.4851804392097590e+00 0 0 0
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7 1 2 2.7000000000000000e-02 6.3265284020976820e+00 4.1718477784918555e+00 -4.4843929146465413e+00 0 0 0
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8 1 2 2.7000000000000000e-02 6.3674455179161704e+00 5.0612896933698677e+00 -6.0285915710719840e+00 0 0 0
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Velocities
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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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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Impropers
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1 1 2 1 3 4
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2 1 2 1 3 5
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3 1 2 1 4 5
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4 2 3 1 4 5
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5 1 1 2 6 7
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6 1 1 2 6 8
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7 1 1 2 7 8
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8 2 6 2 7 8
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