LAMMPS data file via write_data, version 29 Aug 2024, timestep = 10000, units = real 3392 atoms 7 atom types 3488 bonds 13 bond types 5376 angles 22 angle types 7552 dihedrals 36 dihedral types 1792 impropers 10 improper types -2.316452861 13.210439682 xlo xhi -26.159999999999997 26.159999999999997 ylo yhi -26.159999999999997 26.159999999999997 zlo zhi Atom Type Labels 1 cp 2 hc 3 c=1 4 c= 5 c1 6 c2 7 c3 Bond Type Labels 1 cp-cp 2 cp-hc 3 cp-c1 4 hc-c=1 5 c=1-c= 6 hc-c= 7 cp-c3 8 hc-c3 9 c3-c2 10 hc-c2 11 cp-c=1 12 hc-c1 13 c1-c2 Angle Type Labels 1 cp-cp-cp 2 cp-cp-hc 3 cp-cp-c1 4 cp-c1-hc 5 cp-c1-c2 6 hc-c=1-c= 7 hc-c=-c=1 8 hc-c=-hc 9 cp-cp-c3 10 cp-c3-hc 11 cp-c3-c2 12 hc-c3-c2 13 c3-c2-c1 14 hc-c2-c3 15 hc-c2-hc 16 c1-c2-c1 17 cp-cp-c=1 18 cp-c=1-hc 19 cp-c=1-c= 20 hc-c2-c1 21 hc-c1-c2 22 c2-c1-c2 Dihedral Type Labels 1 cp-cp-cp-cp 2 hc-cp-cp-c1 3 cp-cp-cp-hc 4 cp-cp-cp-c1 5 hc-cp-cp-hc 6 cp-cp-c=1-hc 7 cp-cp-c=1-c= 8 cp-c=1-c=-hc 9 hc-c=1-c=-hc 10 hc-cp-cp-c3 11 cp-cp-cp-c3 12 cp-cp-c1-hc 13 cp-cp-c1-c2 14 cp-c1-c2-hc 15 hc-c1-c2-hc 16 c2-c1-c2-hc 17 cp-c1-c2-c1 18 hc-c1-c2-c1 19 c2-c1-c2-c1 20 hc-cp-cp-c=1 21 cp-cp-cp-c=1 22 cp-cp-c3-hc 23 cp-cp-c3-c2 24 cp-c3-c2-hc 25 cp-c3-c2-c1 26 hc-c3-c2-hc 27 hc-c3-c2-c1 28 c3-c2-c1-cp 29 c3-c2-c1-hc 30 c3-c2-c1-c2 31 hc-c2-c1-cp 32 hc-c2-c1-hc 33 hc-c2-c1-c2 34 c1-c2-c1-cp 35 c1-c2-c1-hc 36 c1-c2-c1-c2 Improper Type Labels 1 cp-cp-cp-cp 2 cp-cp-cp-hc 3 cp-cp-cp-c1 4 cp-c=1-hc-c= 5 hc-c=-hc-c=1 6 cp-cp-cp-c3 7 hc-c2-hc-c1 8 cp-c1-hc-c2 9 cp-cp-cp-c=1 10 cp-c3-hc-c2 Masses 1 12.0112 2 1.00797 3 12.0112 4 12.0112 5 12.0112 6 12.0112 7 12.0112 Pair Coeffs # lj/class2/coul/long/omp 1 0.064 4.01 2 0.02 2.7 3 0.064 4.01 4 0.064 3.9 5 0.054 4.01 6 0.054 4.01 7 0.054 4.01 Bond Coeffs # class2/omp 1 1.417 470.836 -627.618 1327.63 2 1.0982 372.825 -803.453 894.317 3 1.501 321.902 -521.821 572.163 4 1.0883 365.768 -725.54 781.662 5 1.34 543.99 -1238.2 1644.03 6 1.0883 365.768 -725.54 781.662 7 1.501 321.902 -521.821 572.163 8 1.101 345 -691.89 844.6 9 1.53 299.67 -501.77 679.81 10 1.101 345 -691.89 844.6 11 1.501 321.902 -521.821 572.163 12 1.101 345 -691.89 844.6 13 1.53 299.67 -501.77 679.81 Angle Coeffs # class2/omp 1 118.9 61.0226 -34.9931 0 2 117.94 35.1558 -12.4682 0 3 120.05 44.7148 -22.7352 0 4 111 44.3234 -9.4454 0 5 108.4 43.9594 -8.3924 -9.3379 6 124.88 35.2766 -17.774 -1.6215 7 124.88 35.2766 -17.774 -1.6215 8 115.49 29.6363 -12.4853 -6.2218 9 120.05 44.7148 -22.7352 0 10 111 44.3234 -9.4454 0 11 108.4 43.9594 -8.3924 -9.3379 12 110.77 41.453 -10.604 5.129 13 112.67 39.516 -7.443 -9.5583 14 110.77 41.453 -10.604 5.129 15 107.66 39.641 -12.921 -2.4318 16 112.67 39.516 -7.443 -9.5583 17 120.05 44.7148 -22.7352 0 18 111 44.3234 -9.4454 0 19 108.4 43.9594 -8.3924 -9.3379 20 110.77 41.453 -10.604 5.129 21 110.77 41.453 -10.604 5.129 22 112.67 39.516 -7.443 -9.5583 BondBond Coeffs 1 68.2856 1.417 1.417 2 1.0795 1.417 1.0982 3 12.0676 1.417 1.501 4 2.9168 1.501 1.0883 5 0 1.501 1.34 6 10.1047 1.0883 1.34 7 10.1047 1.0883 1.34 8 4.8506 1.0883 1.0883 9 12.0676 1.417 1.501 10 2.9168 1.501 1.101 11 0 1.501 1.53 12 3.3872 1.101 1.53 13 0 1.53 1.53 14 3.3872 1.101 1.53 15 5.3316 1.101 1.101 16 0 1.53 1.53 17 12.0676 1.417 1.501 18 2.9168 1.501 1.101 19 0 1.501 1.53 20 3.3872 1.101 1.53 21 3.3872 1.101 1.53 22 0 1.53 1.53 BondAngle Coeffs 1 28.8708 28.8708 1.417 1.417 2 20.0033 24.2183 1.417 1.0982 3 31.0771 47.0579 1.417 1.501 4 26.4608 11.7717 1.501 1.0883 5 0 0 1.501 1.34 6 19.0592 23.3588 1.0883 1.34 7 19.0592 23.3588 1.0883 1.34 8 17.9795 17.9795 1.0883 1.0883 9 31.0771 47.0579 1.417 1.501 10 26.4608 11.7717 1.501 1.101 11 0 0 1.501 1.53 12 11.421 20.754 1.101 1.53 13 8.016 8.016 1.53 1.53 14 11.421 20.754 1.101 1.53 15 18.103 18.103 1.101 1.101 16 8.016 8.016 1.53 1.53 17 31.0771 47.0579 1.417 1.501 18 26.4608 11.7717 1.501 1.101 19 0 0 1.501 1.53 20 11.421 20.754 1.101 1.53 21 11.421 20.754 1.101 1.53 22 8.016 8.016 1.53 1.53 Dihedral Coeffs # class2/omp 1 8.3667 0 1.1932 0 0 0 2 0 0 1.559 0 0 0 3 0 0 3.9661 0 0 0 4 0 0 4.4072 0 0 0 5 0 0 1.8769 0 0 0 6 0 0 0 0 0 0 7 0 0 0 0 0 0 8 0 0 0 0 0 0 9 0 0 4.8974 0 0 0 10 0 0 1.559 0 0 0 11 0 0 4.4072 0 0 0 12 -0.2801 0 -0.0678 0 -0.0122 0 13 -0.2802 0 -0.0678 0 -0.0122 0 14 -0.0228 0 0.028 0 -0.1863 0 15 -0.1432 0 0.0617 0 -0.1083 0 16 0 0 0.0316 0 -0.1681 0 17 0 0 0 0 0 0 18 0 0 0.0316 0 -0.1681 0 19 0 0 0.0514 0 -0.143 0 20 0 0 1.559 0 0 0 21 0 0 4.4072 0 0 0 22 -0.2801 0 -0.0678 0 -0.0122 0 23 -0.2802 0 -0.0678 0 -0.0122 0 24 -0.0228 0 0.028 0 -0.1863 0 25 0 0 0 0 0 0 26 -0.1432 0 0.0617 0 -0.1083 0 27 0 0 0.0316 0 -0.1681 0 28 0 0 0 0 0 0 29 0 0 0.0316 0 -0.1681 0 30 0 0 0.0514 0 -0.143 0 31 -0.0228 0 0.028 0 -0.1863 0 32 -0.1432 0 0.0617 0 -0.1083 0 33 0 0 0.0316 0 -0.1681 0 34 0 0 0 0 0 0 35 0 0 0.0316 0 -0.1681 0 36 0 0 0.0514 0 -0.143 0 AngleAngleTorsion Coeffs 1 0 118.9 118.9 2 4.4444 117.94 120.05 3 -4.8141 118.9 117.94 4 -14.4097 118.9 120.05 5 0.3598 117.94 117.94 6 0 120.05 111 7 0 120.05 108.4 8 0 108.4 124.88 9 -7.0058 124.88 124.88 10 4.4444 117.94 120.05 11 -14.4097 118.9 120.05 12 -5.8888 120.05 111 13 0 120.05 108.4 14 0 108.4 110.77 15 -12.564 110.77 110.77 16 -16.164 112.67 110.77 17 0 108.4 112.67 18 -16.164 110.77 112.67 19 -22.045 112.67 112.67 20 4.4444 117.94 120.05 21 -14.4097 118.9 120.05 22 -5.8888 120.05 111 23 0 120.05 108.4 24 0 108.4 110.77 25 0 108.4 112.67 26 -12.564 110.77 110.77 27 -16.164 110.77 112.67 28 0 112.67 108.4 29 -16.164 112.67 110.77 30 -22.045 112.67 112.67 31 0 110.77 108.4 32 -12.564 110.77 110.77 33 -16.164 110.77 112.67 34 0 112.67 108.4 35 -16.164 112.67 110.77 36 -22.045 112.67 112.67 EndBondTorsion Coeffs 1 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 2 0 -0.4879 0 0 -1.797 0 1.0982 1.501 3 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 4 0 -0.6918 0 0 0.2421 0 1.417 1.501 5 0 -0.689 0 0 -0.689 0 1.0982 1.0982 6 0 0 0 0 0 0 1.417 1.0883 7 0 0 0 0 0 0 1.417 1.34 8 0 0 0 0 0 0 1.501 1.0883 9 0.7129 0.5161 0 0.7129 0.5161 0 1.0883 1.0883 10 0 -0.4879 0 0 -1.797 0 1.0982 1.501 11 0 -0.6918 0 0 0.2421 0 1.417 1.501 12 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 13 0 0 0 0 0 0 1.417 1.53 14 0 0 0 0 0 0 1.501 1.101 15 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 16 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 17 0 0 0 0 0 0 1.501 1.53 18 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 19 -0.0732 0 0 -0.0732 0 0 1.53 1.53 20 0 -0.4879 0 0 -1.797 0 1.0982 1.501 21 0 -0.6918 0 0 0.2421 0 1.417 1.501 22 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 23 0 0 0 0 0 0 1.417 1.53 24 0 0 0 0 0 0 1.501 1.101 25 0 0 0 0 0 0 1.501 1.53 26 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 27 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 28 0 0 0 0 0 0 1.53 1.501 29 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 30 -0.0732 0 0 -0.0732 0 0 1.53 1.53 31 0 0 0 0 0 0 1.101 1.501 32 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 33 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 34 0 0 0 0 0 0 1.53 1.501 35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 36 -0.0732 0 0 -0.0732 0 0 1.53 1.53 MiddleBondTorsion Coeffs 1 27.5989 -2.312 0 1.417 2 0 3.9421 0 1.417 3 0 -1.1521 0 1.417 4 0 9.1792 0 1.417 5 0 4.8228 0 1.417 6 0 0 0 1.501 7 0 0 0 1.501 8 0 0 0 1.34 9 0.8558 6.3911 0 1.34 10 0 3.9421 0 1.417 11 0 9.1792 0 1.417 12 -5.5679 1.4083 0.301 1.501 13 0 0 0 1.501 14 0 0 0 1.53 15 -14.261 -0.5322 -0.4864 1.53 16 -14.879 -3.6581 -0.3138 1.53 17 0 0 0 1.53 18 -14.879 -3.6581 -0.3138 1.53 19 -17.787 -7.1877 0 1.53 20 0 3.9421 0 1.417 21 0 9.1792 0 1.417 22 -5.5679 1.4083 0.301 1.501 23 0 0 0 1.501 24 0 0 0 1.53 25 0 0 0 1.53 26 -14.261 -0.5322 -0.4864 1.53 27 -14.879 -3.6581 -0.3138 1.53 28 0 0 0 1.53 29 -14.879 -3.6581 -0.3138 1.53 30 -17.787 -7.1877 0 1.53 31 0 0 0 1.53 32 -14.261 -0.5322 -0.4864 1.53 33 -14.879 -3.6581 -0.3138 1.53 34 0 0 0 1.53 35 -14.879 -3.6581 -0.3138 1.53 36 -17.787 -7.1877 0 1.53 BondBond13 Coeffs 1 53 1.417 1.417 2 0.8743 1.0982 1.501 3 -6.2741 1.417 1.0982 4 2.5085 1.417 1.501 5 -1.7077 1.0982 1.0982 6 0 1.417 1.0883 7 0 1.417 1.34 8 0 1.501 1.0883 9 0 1.0883 1.0883 10 0.8743 1.0982 1.501 11 2.5085 1.417 1.501 12 -3.4826 1.417 1.101 13 0 1.417 1.53 14 0 1.501 1.101 15 0 1.101 1.101 16 0 1.53 1.101 17 0 1.501 1.53 18 0 1.101 1.53 19 0 1.53 1.53 20 0.8743 1.0982 1.501 21 2.5085 1.417 1.501 22 -3.4826 1.417 1.101 23 0 1.417 1.53 24 0 1.501 1.101 25 0 1.501 1.53 26 0 1.101 1.101 27 0 1.101 1.53 28 0 1.53 1.501 29 0 1.53 1.101 30 0 1.53 1.53 31 0 1.101 1.501 32 0 1.101 1.101 33 0 1.101 1.53 34 0 1.53 1.501 35 0 1.53 1.101 36 0 1.53 1.53 AngleTorsion Coeffs 1 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 2 0 3.4601 0 0 -0.1242 0 117.94 120.05 3 0 2.5014 0 0 2.7147 0 118.9 117.94 4 0 3.8987 0 0 -4.4683 0 118.9 120.05 5 0 2.4501 0 0 2.4501 0 117.94 117.94 6 0 0 0 0 0 0 120.05 111 7 0 0 0 0 0 0 120.05 108.4 8 0 0 0 0 0 0 108.4 124.88 9 -1.8911 3.254 0 -1.8911 3.254 0 124.88 124.88 10 0 3.4601 0 0 -0.1242 0 117.94 120.05 11 0 3.8987 0 0 -4.4683 0 118.9 120.05 12 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 13 0 0 0 0 0 0 120.05 108.4 14 0 0 0 0 0 0 108.4 110.77 15 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 16 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 17 0 0 0 0 0 0 108.4 112.67 18 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 19 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 20 0 3.4601 0 0 -0.1242 0 117.94 120.05 21 0 3.8987 0 0 -4.4683 0 118.9 120.05 22 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 23 0 0 0 0 0 0 120.05 108.4 24 0 0 0 0 0 0 108.4 110.77 25 0 0 0 0 0 0 108.4 112.67 26 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 27 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 28 0 0 0 0 0 0 112.67 108.4 29 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 30 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 31 0 0 0 0 0 0 110.77 108.4 32 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 33 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 34 0 0 0 0 0 0 112.67 108.4 35 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 36 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 Improper Coeffs # class2/omp 1 0 0 2 4.8912 0 3 7.8153 0 4 0 0 5 2.8561 0 6 7.8153 0 7 0 0 8 0 0 9 7.8153 0 10 0 0 AngleAngle Coeffs 1 0 0 0 118.9 118.9 118.9 2 0 0 0 118.9 117.94 117.94 3 0 0 0 118.9 120.05 120.05 4 0 0 0 111 124.88 108.4 5 0 0 0 115.49 124.88 124.88 6 0 0 0 118.9 120.05 120.05 7 0 0 0 107.66 110.77 110.77 8 0 0 0 111 110.77 108.4 9 0 0 0 118.9 120.05 120.05 10 0 0 0 111 110.77 108.4 Atoms # full 970 52 2 0.1288 1.5431180090104257 25.199465324025162 -19.692158024222643 1 -1 1 2004 117 3 -0.0182 -1.2509433518328879 -25.923796095635414 -24.904760460378434 0 0 1 873 46 1 -0.1134 2.7079589043717105 -24.846293497795134 -22.431287568078826 -1 0 0 871 46 1 -0.1734 2.5426020818112316 -24.31914494829683 -21.145568672886082 -1 0 0 872 46 2 0.1403 2.7812740714315813 -25.04667723836694 -20.342193513123206 -1 0 0 978 53 2 0.1237 -1.2356311566184504 -19.16224459125441 -16.839590741059016 0 0 1 977 53 1 -0.129 -1.9035868921388677 -19.85195289146072 -16.201743226988988 0 0 1 987 53 1 -0.1734 12.248452584824191 -19.616503595747343 -16.040617475813008 -1 0 1 869 46 1 -0.129 2.160313954445171 -23.02219846228252 -20.84235632629789 -1 0 0 870 46 2 0.1237 2.0107591556702795 -22.5783128940851 -19.769280066593154 -1 0 0 2013 117 2 0.0516 -1.4656501745759676 26.09931761738057 -23.858013602144275 0 -1 1 875 46 1 -0.1734 2.3811557619818657 -23.963448591630762 -23.49569964515334 -1 0 0 867 46 1 0.0266 2.0255654742962537 -22.13872439986024 -21.85311108490317 -1 0 0 865 46 1 -0.129 2.0465831188996537 -22.634994472019834 -23.17354558269735 -1 0 0 968 52 2 0.1403 2.108071444167911 23.963951910367438 -21.78234507195342 1 -1 1 989 53 2 0.0516 0.6539611867735515 -21.09924178398869 -14.83231006479858 0 0 1 967 52 1 -0.1734 2.6977512528974255 23.907757449141677 -20.84238442817354 1 -1 1 868 46 3 -0.0182 1.7648681446237604 -20.685003395121896 -21.706577973664885 -1 0 0 874 46 2 0.1288 2.9860306928624167 -25.89388392272426 -22.47530223712459 -1 0 0 2002 117 2 0.1237 -1.3881204114634895 -23.99078031287841 -22.84648538418074 0 0 1 2001 117 1 -0.129 -1.2793597961386476 -23.615878426519178 -23.84535597687379 0 0 1 2003 117 1 0.0266 -1.3874337267602996 -24.46563856839809 -25.009720143389163 0 0 1 2011 117 1 -0.1734 -1.4496863796322614 -22.221047983308612 -24.145584926453196 0 0 1 2012 117 2 0.1403 -1.6733581195832616 -21.521727044361022 -23.25513848349674 0 0 1 2005 117 1 -0.129 -1.4350126712955358 -23.96560629565521 26.023094098398268 0 0 0 988 53 2 0.1403 11.754801706525422 -18.697425727095908 -16.338041338256076 -1 0 1 2015 117 2 0.0354 0.27417899072597296 24.842418469025706 -25.32866930255607 0 -1 1 2014 117 4 -0.0696 -0.366872679932373 25.712022423415863 -25.6159633548006 0 -1 1 2838 169 2 0.1237 4.459483325953015 -22.97884243877319 -20.976317491642682 -1 0 0 2040 119 2 0.1403 11.877552597512935 -26.1531323795401 -22.377846662091088 0 0 0 2038 119 2 0.1237 10.485146559752017 -25.508683909235558 -24.22887441102924 0 0 0 2035 119 1 0.0266 10.485698799296214 -23.490306574636865 -23.611464352500487 0 0 0 2036 119 3 -0.0182 9.651332331719232 -23.091240730654093 -24.81475318471641 0 0 0 2045 119 2 0.0516 8.763825371869425 -22.41023236241085 -24.660346621669532 0 0 0 2034 119 2 0.1237 10.947161948097031 -21.429317222601675 -22.701272129148393 0 0 0 2033 119 1 -0.129 11.105335229894072 -22.521523959060893 -22.678866762994744 0 0 0 2037 119 1 -0.129 10.725793488872016 -24.83584453767474 -23.45630838529027 0 0 0 2046 119 4 -0.0696 10.561367776005405 -22.763103182801064 -25.75316819838028 0 0 0 2043 119 1 -0.1734 11.62663295953017 -22.936651157026063 -21.508897043816113 0 0 0 2041 119 1 -0.1134 11.816084930478288 -24.245714133114163 -21.348453112567867 0 0 0 2039 119 1 -0.1734 11.409145533561608 -25.23145806664311 -22.331116900085295 0 0 0 2837 169 1 -0.129 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