98 lines
2.3 KiB
Plaintext
98 lines
2.3 KiB
Plaintext
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60
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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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-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi
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-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi
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-5.0000000000000000e+00 5.0000000000000000e+00 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/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 -1.7999999999999999e-01 4.4520961794662339e+00 -4.8331316055118139e+00 4.9921953697666774e+00 0 1 -1
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2 1 1 -1.7999999999999999e-01 -4.0208267456132498e+00 -4.9408970766661060e+00 -4.9962668603193716e+00 1 1 0
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3 1 2 5.9999999999999998e-02 4.1241637410618237e+00 -3.9187715229527775e+00 4.4953501727331462e+00 0 1 -1
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4 1 2 5.9999999999999998e-02 3.9927847754165149e+00 4.3246628372301563e+00 4.4708516600772406e+00 0 0 -1
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5 1 2 5.9999999999999998e-02 4.0591846610420355e+00 -4.8176278098672096e+00 -3.9904372631272924e+00 0 1 0
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6 1 2 5.9999999999999998e-02 -3.5762405194770461e+00 -4.0716394256255244e+00 -4.5137080084717223e+00 1 1 0
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7 1 2 5.9999999999999998e-02 -3.6936651570105905e+00 4.1740778258698201e+00 -4.4511582014826949e+00 1 0 0
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8 1 2 5.9999999999999998e-02 -3.6211369348857190e+00 4.9967667775234554e+00 3.9920131308240276e+00 1 0 -1
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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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