149 lines
3.4 KiB
Plaintext
149 lines
3.4 KiB
Plaintext
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 100
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12 atoms
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2 atom types
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12 bonds
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2 bond types
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18 angles
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2 angle types
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24 dihedrals
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3 dihedral types
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6 impropers
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1 improper types
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-1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi
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-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
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-1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi
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Masses
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1 1.00797
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2 12.0112
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Pair Coeffs # lj/cut/coul/cut
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1 0.038 2.44997
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2 0.148 3.61705
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Bond Coeffs # harmonic
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1 363.416 1.08
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2 480 1.34
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Angle Coeffs # harmonic
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1 37 120
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2 90 120
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Dihedral Coeffs # harmonic
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1 3 -1 2
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2 3 -1 2
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3 3 -1 2
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Improper Coeffs # cvff
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1 0.37 -1 2
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Atoms # full
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1 1 1 1.0199999999999999e-01 2.5658050685389746e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
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2 1 2 -1.0199999999999999e-01 3.6459860339265049e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
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3 1 2 -1.0199999999999999e-01 4.3158891913221265e+00 6.1603977365242004e+00 -5.0000000000000000e+00 0 0 0
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4 1 2 -1.0199999999999999e-01 5.6557508086778734e+00 6.1603977365242013e+00 -5.0000000000000000e+00 0 0 0
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5 1 2 -1.0199999999999999e-01 6.3256539660734958e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
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6 1 2 -1.0199999999999999e-01 5.6557508086778734e+00 3.8396022634757996e+00 -5.0000000000000000e+00 0 0 0
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7 1 2 -1.0199999999999999e-01 4.3158891913221265e+00 3.8396022634757991e+00 -5.0000000000000000e+00 0 0 0
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8 1 1 1.0199999999999999e-01 7.4058349314610261e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
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9 1 1 1.0199999999999999e-01 3.7757549564922894e+00 7.0959459039705521e+00 -5.0000000000000000e+00 0 0 0
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10 1 1 1.0199999999999999e-01 6.1958850435077109e+00 7.0959459039705530e+00 -5.0000000000000000e+00 0 0 0
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11 1 1 1.0199999999999999e-01 6.1958850435077109e+00 2.9040540960294479e+00 -5.0000000000000000e+00 0 0 0
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12 1 1 1.0199999999999999e-01 3.7757549564922899e+00 2.9040540960294474e+00 -5.0000000000000000e+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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9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 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 2 3
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3 2 2 7
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4 2 3 4
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5 2 4 5
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6 2 5 6
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7 2 6 7
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8 1 8 5
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9 1 9 3
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10 1 10 4
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11 1 11 6
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12 1 12 7
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Angles
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1 1 1 2 3
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2 1 1 2 7
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3 2 3 2 7
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4 2 2 3 4
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5 1 9 3 2
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6 1 9 3 4
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7 2 3 4 5
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8 1 10 4 3
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9 1 10 4 5
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10 1 8 5 4
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11 2 4 5 6
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12 1 8 5 6
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13 2 5 6 7
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14 1 11 6 5
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15 1 11 6 7
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16 2 2 7 6
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17 1 12 7 2
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18 1 12 7 6
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Dihedrals
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1 1 1 2 3 4
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2 2 1 2 3 9
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3 3 7 2 3 4
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4 1 1 2 7 6
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5 2 1 2 7 12
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6 3 3 2 7 6
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7 1 9 3 2 7
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8 3 2 3 4 5
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9 1 9 3 4 5
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10 2 9 3 4 10
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11 1 10 4 3 2
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12 3 3 4 5 6
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13 2 10 4 5 8
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14 1 10 4 5 6
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15 1 8 5 4 3
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16 3 4 5 6 7
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17 1 8 5 6 7
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18 2 8 5 6 11
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19 1 11 6 5 4
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20 3 5 6 7 2
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21 1 11 6 7 2
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22 2 11 6 7 12
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23 1 12 7 2 3
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24 1 12 7 6 5
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Impropers
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1 1 1 2 3 7
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2 1 9 3 4 2
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3 1 10 4 5 3
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4 1 8 5 4 6
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5 1 11 6 7 5
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6 1 12 7 6 2
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