205 lines
5.1 KiB
Plaintext
205 lines
5.1 KiB
Plaintext
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 15
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18 atoms
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2 atom types
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19 bonds
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2 bond types
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30 angles
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2 angle types
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44 dihedrals
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3 dihedral types
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10 impropers
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2 improper types
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6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi
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-2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi
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-2.0006684444000001e+01 -6.6844440000000003e-03 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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2 0.37 -1 2
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Atoms # full
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18 1 1 1.3100000000000001e-01 9.9618951061052083e+00 -1.2757510840317650e+01 -1.0009363546664854e+01 0 0 0
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12 1 2 -1.2700000000000000e-01 1.2434163464289064e+01 -1.0619224947056749e+01 -1.0014620094082913e+01 0 0 0
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13 1 2 -1.2700000000000000e-01 1.1789493602619283e+01 -1.1779792146565503e+01 -1.0014756756801232e+01 0 0 0
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14 1 2 -1.1799999999999999e-01 1.0451783491408802e+01 -1.1796832592410674e+01 -1.0009565445392903e+01 0 0 0
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16 1 1 1.3100000000000001e-01 1.3512822757503637e+01 -1.0607414781638862e+01 -1.0018330619949849e+01 0 0 0
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17 1 1 1.3300000000000001e-01 1.2348302035167473e+01 -1.2701932016500484e+01 -1.0019374868605887e+01 0 0 0
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11 1 2 -1.1899999999999999e-01 1.1741641676022077e+01 -9.4744686477619471e+00 -1.0009738880381777e+01 0 0 0
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15 1 1 1.3200000000000001e-01 1.2295771349754121e+01 -8.5493716043086465e+00 -1.0009853503656768e+01 0 0 0
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6 1 2 -3.5999999999999997e-02 9.7391193737490021e+00 -1.0646115965439973e+01 -1.0005189216959286e+01 0 0 0
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7 1 2 -1.1700000000000001e-01 8.3872861032350201e+00 -1.0648980116387495e+01 -1.0001815657561217e+01 0 0 0
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10 1 1 1.3200000000000001e-01 7.8324302037216587e+00 -1.1572465202265569e+01 -1.0000854039340906e+01 0 0 0
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1 1 1 1.3200000000000001e-01 6.6169196593512458e+00 -9.5110484958740145e+00 -9.9993042850123004e+00 0 0 0
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2 1 2 -1.2800000000000000e-01 7.6956989806808282e+00 -9.5024478453623402e+00 -9.9999857993938690e+00 0 0 0
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3 1 2 -1.2700000000000000e-01 8.3407748181977635e+00 -8.3429947691588691e+00 -9.9996277206777506e+00 0 0 0
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4 1 2 -1.1700000000000001e-01 9.6776654343172712e+00 -8.3267399222715675e+00 -1.0002266165754046e+01 0 0 0
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8 1 1 1.3100000000000001e-01 7.7778648310552443e+00 -7.4220431795187904e+00 -9.9972704073578349e+00 0 0 0
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5 1 2 -3.6999999999999998e-02 1.0389324985930516e+01 -9.4771642328275494e+00 -1.0005827497015289e+01 0 0 0
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9 1 1 1.3300000000000001e-01 1.0171092126891777e+01 -7.3681026943333148e+00 -1.0002575495391330e+01 0 0 0
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Velocities
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18 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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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 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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15 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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10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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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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8 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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9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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Bonds
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1 1 18 14
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2 2 12 13
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3 2 13 14
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4 1 16 12
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5 1 17 13
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6 2 11 12
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7 1 15 11
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8 2 6 7
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9 2 6 14
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10 1 10 7
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11 1 1 2
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12 2 2 3
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13 2 2 7
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14 2 3 4
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15 2 4 5
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16 1 8 3
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17 2 5 6
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18 2 5 11
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19 1 9 4
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Angles
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1 2 11 12 13
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2 1 16 12 11
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3 1 16 12 13
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4 2 12 13 14
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5 1 17 13 12
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6 1 17 13 14
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7 2 6 14 13
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8 1 18 14 6
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9 1 18 14 13
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10 2 5 11 12
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11 1 15 11 5
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12 1 15 11 12
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13 2 5 6 7
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14 2 5 6 14
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15 2 7 6 14
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16 2 2 7 6
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17 1 10 7 2
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18 1 10 7 6
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19 1 1 2 3
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20 1 1 2 7
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21 2 3 2 7
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22 2 2 3 4
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23 1 8 3 2
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24 1 8 3 4
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25 2 3 4 5
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26 1 9 4 3
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27 1 9 4 5
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28 2 4 5 6
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29 2 4 5 11
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30 2 6 5 11
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Dihedrals
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1 1 16 12 11 5
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2 3 11 12 13 14
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3 1 16 12 13 14
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4 2 16 12 13 17
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5 1 17 13 12 11
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6 3 12 13 14 6
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7 1 17 13 14 6
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8 2 17 13 14 18
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9 1 18 14 6 5
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10 1 18 14 6 7
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11 1 18 14 13 12
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12 1 15 11 5 4
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13 1 15 11 5 6
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14 3 5 11 12 13
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15 1 15 11 12 13
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16 2 15 11 12 16
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17 3 5 6 7 2
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18 3 14 6 7 2
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19 3 5 6 14 13
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20 3 7 6 14 13
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21 1 10 7 2 3
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22 1 10 7 6 5
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23 1 10 7 6 14
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24 1 1 2 3 4
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25 2 1 2 3 8
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26 3 7 2 3 4
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27 1 1 2 7 6
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28 2 1 2 7 10
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29 3 3 2 7 6
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30 1 8 3 2 7
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31 3 2 3 4 5
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32 1 8 3 4 5
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33 2 8 3 4 9
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34 1 9 4 3 2
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35 3 3 4 5 6
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36 3 3 4 5 11
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37 1 9 4 5 6
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38 1 9 4 5 11
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39 3 4 5 6 7
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40 3 4 5 6 14
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41 3 11 5 6 7
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42 3 11 5 6 14
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43 3 4 5 11 12
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44 3 6 5 11 12
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Impropers
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1 1 16 12 13 11
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2 1 17 13 14 12
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3 1 18 14 13 6
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4 1 15 11 12 5
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5 2 5 6 7 14
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6 1 10 7 6 2
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7 1 1 2 3 7
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8 1 8 3 4 2
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9 1 9 4 5 3
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10 2 4 5 6 11
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