lAMMPS data file generated by the Towhee Monte Carlo code 20 atoms 19 bonds 33 angles 41 dihedrals 3 impropers 13 atom types 12 bond types 21 angle types 10 dihedral types 3 improper types 0.0 40. xlo xhi 0.0 40. ylo yhi 0.0 40. zlo zhi Masses 1 14.0067 2 12.0107 3 12.0107 4 15.9994 5 1.00790 6 1.00790 7 14.0067 8 12.0107 9 12.0107 10 15.9994 11 12.0107 12 1.00790 13 1.00790 Pair Coeffs 1 0.2 3.29632525 0.2 3.29632525 2 0.055 3.87540941 0.01 3.38541512 3 0.11 3.56359486 0.11 3.56359486 4 0.12 3.02905563 0.12 2.4945164 5 0.046 0.400013523 0.046 0.400013523 6 0.022 2.35197261 0.022 2.35197261 7 0.2 3.29632525 0.2 2.76178602 8 0.02 4.05358915 0.01 3.38541512 9 0.07 3.56359486 0.07 3.56359486 10 0.12 3.02905563 0.12 3.02905563 11 0.08 3.67050271 0.01 3.38541512 12 0.046 0.400013523 0.046 0.400013523 13 0.022 2.35197261 0.022 2.35197261 Bond Coeffs 1 200. 1.48 2 403. 1.04 3 250. 1.49 4 330. 1.08 5 620. 1.23 6 370. 1.345 7 320. 1.43 8 440. 0.997 9 200. 1.522 10 222.5 1.538 11 525. 1.26 12 322. 1.111 Angle Coeffs 1 43.7 110. 0. 0. 2 51.5 107.5 0. 0. 3 30. 109.5 20. 2.074 4 80. 121. 0. 0. 5 80. 116.5 0. 0. 6 50. 109.5 0. 0. 7 50. 120. 0. 0. 8 34. 123. 0. 0. 9 80. 122.5 0. 0. 10 44. 109.5 0. 0. 11 36. 115. 0. 0. 12 50. 107. 0. 0. 13 70. 113.5 0. 0. 14 48. 108. 0. 0. 15 35. 117. 0. 0. 16 40. 118. 50. 2.388 17 33.43 110.1 22.53 2.179 18 52. 108. 0. 0. 19 100. 124. 70. 2.225 20 35. 111. 0. 0. 21 35.5 108.4 5.4 1.802 Dihedral Coeffs 1 0.0 1 0 1.0 2 0.4 1 0 1.0 3 1.6 1 0 1.0 4 2.5 2 180 1.0 5 2.5 2 180 1.0 6 0.1 3 0 1.0 7 0.2 1 180 1.0 8 1.8 1 0 1.0 9 0.05 6 180 1.0 10 0.2 3 0 1.0 Improper Coeffs 1 120. 0. 2 20. 0. 3 96. 0. Atoms 1 1 1 -0.300 5.00000 5.00000 5.00000 0 0 0 2 1 2 0.130 4.33523 4.42477 6.18306 0 0 0 3 1 3 0.510 5.14033 3.26351 6.56987 0 0 0 4 1 4 -0.510 6.17886 3.31901 7.27511 0 0 0 5 1 5 0.330 4.65000 5.96476 4.84205 0 0 0 6 1 5 0.330 4.70020 4.50290 4.16112 0 0 0 7 1 5 0.330 6.04541 5.00808 5.13623 0 0 0 8 1 6 0.090 3.29277 4.07012 5.88297 0 0 0 9 1 6 0.090 4.48058 5.22109 6.85400 0 0 0 10 1 7 -0.470 4.81273 2.02649 5.98317 0 0 0 11 1 8 0.070 5.79747 0.96294 6.12463 0 0 0 12 1 9 0.340 5.57367 0.29351 7.48571 0 0 0 13 1 10 -0.670 4.98727 -0.81281 7.47216 0 0 0 14 1 11 -0.270 7.25044 1.32332 5.84963 0 0 0 15 1 10 -0.670 5.93868 0.86143 8.46899 0 0 0 16 1 12 0.310 4.06760 1.79483 5.33536 0 0 0 17 1 6 0.090 5.53147 0.16544 5.39413 0 0 0 18 1 13 0.090 7.89640 0.51366 5.52968 0 0 0 19 1 13 0.090 7.73239 1.70746 6.72391 0 0 0 20 1 13 0.090 7.19979 2.09229 4.98608 0 0 0 Bonds 1 1 1 2 2 2 1 5 3 2 1 6 4 2 1 7 5 3 2 3 6 4 2 9 7 4 2 8 8 5 3 4 9 6 3 10 10 7 10 11 11 8 10 16 12 9 11 12 13 10 11 14 14 4 11 17 15 11 12 13 16 11 12 15 17 12 14 18 18 12 14 19 19 12 14 20 Angles 1 1 1 2 3 2 2 1 2 9 3 2 1 2 8 4 3 2 1 5 5 3 2 1 6 6 3 2 1 7 7 4 2 3 4 8 5 2 3 10 9 6 3 2 9 10 6 3 2 8 11 7 3 10 11 12 8 3 10 16 13 9 4 3 10 14 10 5 1 6 15 10 5 1 7 16 10 6 1 7 17 11 8 2 9 18 12 10 11 12 19 13 10 11 14 20 14 10 11 17 21 15 11 10 16 22 16 11 12 13 23 16 11 12 15 24 17 11 14 18 25 17 11 14 19 26 17 11 14 20 27 18 12 11 14 28 6 12 11 17 29 19 13 12 15 30 20 14 11 17 31 21 18 14 19 32 21 18 14 20 33 21 19 14 20 Dihedrals 1 1 1 2 3 4 2 2 1 2 3 10 3 3 2 3 10 11 4 4 2 3 10 11 5 5 2 3 10 16 6 6 3 2 1 5 7 6 3 2 1 6 8 6 3 2 1 7 9 7 3 10 11 12 10 8 3 10 11 14 11 1 3 10 11 17 12 1 4 3 2 9 13 1 4 3 2 8 14 5 4 3 10 11 15 5 4 3 10 16 16 6 5 1 2 9 17 6 5 1 2 8 18 6 6 1 2 9 19 6 6 1 2 8 20 6 7 1 2 9 21 6 7 1 2 8 22 1 8 2 3 10 23 1 9 2 3 10 24 9 10 11 12 13 25 9 10 11 12 15 26 10 10 11 14 18 27 10 10 11 14 19 28 10 10 11 14 20 29 1 12 11 10 16 30 10 12 11 14 18 31 10 12 11 14 19 32 10 12 11 14 20 33 9 13 12 11 14 34 9 13 12 11 17 35 1 14 11 10 16 36 9 14 11 12 15 37 9 15 12 11 17 38 1 16 10 11 17 39 10 17 11 14 18 40 10 17 11 14 19 41 10 17 11 14 20 Impropers 1 1 3 2 10 4 2 2 10 3 11 16 3 3 12 11 15 13