LAMMPS data file via write_data, version 8 Sep 2014-ICMS, timestep = 100 61596 atoms 10 atom types 41317 bonds 13 bond types 21718 angles 28 angle types 2071 dihedrals 40 dihedral types 880 impropers 20 improper types -1.0051645730000001e+00 8.3994835426999998e+01 xlo xhi -7.7642164999999999e-02 8.4922357835000000e+01 ylo yhi -9.9052311699999995e-01 8.4009476883000005e+01 zlo zhi Masses 1 1.00797 2 12.0112 3 12.0112 4 12.0112 5 15.9994 6 14.01 7 1.008 8 12.0112 9 15.9994 10 1.00797 Pair Coeffs # lj/class2/coul/long 1 0.02 2.995 2 0.054 4.01 3 0.054 4.01 4 0.12 3.81 5 0.267 3.3 6 0.106 3.6 7 0.013 1.65 8 0.054 4.01 9 0.274 3.608 10 0.013 1.098 Bond Coeffs # class2 1 1.101 345 -691.89 844.6 2 1.53 299.67 -501.77 679.81 3 1.5202 253.707 -423.037 396.9 4 1.101 345 -691.89 844.6 5 1.53 299.67 -501.77 679.81 6 1.202 851.14 -1918.49 2160.77 7 1.366 390.678 -768.38 923.242 8 1.4632 319.159 -586.324 961.414 9 0.9959 495.829 -1092.72 1441.13 10 1.101 345 -691.89 844.6 11 1.53 299.67 -501.77 679.81 12 1.5202 253.707 -423.037 396.9 13 0.97 563.28 -1428.22 1902.12 Angle Coeffs # class2 1 110.77 41.453 -10.604 5.129 2 107.66 39.641 -12.921 -2.4318 3 108.53 51.9747 -9.4851 -10.9985 4 107.734 40.6099 -28.8121 0 5 108.53 51.9747 -9.4851 -10.9985 6 110.77 41.453 -10.604 5.129 7 112.67 39.516 -7.443 -9.5583 8 110.77 41.453 -10.604 5.129 9 125.532 101.876 -41.8094 0 10 123.145 55.5431 -17.2123 0.1348 11 116.926 39.4193 -10.9945 -8.7733 12 122.752 60.4647 -29.6188 0 13 122.948 40.482 -16.2028 0 14 120.135 29.2218 -14.1448 7.238 15 109.83 76.8966 -48.7334 18.0162 16 108.533 66.9202 -13.648 10.328 17 112.67 39.516 -7.443 -9.5583 18 110.77 41.453 -10.604 5.129 19 112.67 39.516 -7.443 -9.5583 20 107.66 39.641 -12.921 -2.4318 21 112.67 39.516 -7.443 -9.5583 22 110.77 41.453 -10.604 5.129 23 112.67 39.516 -7.443 -9.5583 24 108.53 51.9747 -9.4851 -10.9985 25 107.734 40.6099 -28.8121 0 26 123.145 55.5431 -17.2123 0.1348 27 116.926 39.4193 -10.9945 -8.7733 28 103.7 49.84 -11.6 -8 BondBond Coeffs 1 3.3872 1.101 1.53 2 5.3316 1.101 1.101 3 5.4199 1.53 1.5202 4 0.7115 1.101 1.5202 5 5.4199 1.5202 1.53 6 3.3872 1.101 1.53 7 0 1.53 1.53 8 3.3872 1.101 1.53 9 116.945 1.202 1.366 10 46.0685 1.5202 1.202 11 56.4788 1.5202 1.366 12 27.8556 1.4632 1.366 13 8.6253 1.366 0.9959 14 5.2897 1.4632 0.9959 15 11.1849 1.53 1.4632 16 16.1478 1.101 1.4632 17 0 1.53 1.53 18 3.3872 1.101 1.53 19 0 1.53 1.53 20 5.3316 1.101 1.101 21 0 1.53 1.53 22 3.3872 1.101 1.53 23 0 1.53 1.53 24 5.4199 1.5202 1.53 25 0.7115 1.101 1.5202 26 46.0685 1.202 1.5202 27 56.4788 1.366 1.5202 28 -9.5 0.97 0.97 BondAngle Coeffs 1 11.421 20.754 1.101 1.53 2 18.103 18.103 1.101 1.101 3 18.1678 15.8758 1.53 1.5202 4 9.1765 12.4632 1.101 1.5202 5 15.8758 18.1678 1.5202 1.53 6 11.421 20.754 1.101 1.53 7 8.016 8.016 1.53 1.53 8 11.421 20.754 1.101 1.53 9 46.1093 32.8758 1.202 1.366 10 34.9982 37.1298 1.5202 1.202 11 25.3712 6.0803 1.5202 1.366 12 0 0 1.4632 1.366 13 0 0 1.366 0.9959 14 13.8967 10.9972 1.4632 0.9959 15 18.3324 46.2073 1.53 1.4632 16 12.6574 48.1889 1.101 1.4632 17 8.016 8.016 1.53 1.53 18 11.421 20.754 1.101 1.53 19 8.016 8.016 1.53 1.53 20 18.103 18.103 1.101 1.101 21 8.016 8.016 1.53 1.53 22 11.421 20.754 1.101 1.53 23 8.016 8.016 1.53 1.53 24 15.8758 18.1678 1.5202 1.53 25 9.1765 12.4632 1.101 1.5202 26 37.1298 34.9982 1.202 1.5202 27 6.0803 25.3712 1.366 1.5202 28 22.35 22.35 0.97 0.97 Dihedral Coeffs # class2 1 -0.0228 0 0.028 0 -0.1863 0 2 -0.1432 0 0.0617 0 -0.1083 0 3 0 0 0.0316 0 -0.1681 0 4 0.0442 0 0.0292 0 0.0562 0 5 0.1693 0 -0.009 0 -0.0687 0 6 -0.1804 0 0.0012 0 0.0371 0 7 0.1693 0 -0.009 0 -0.0687 0 8 0.0442 0 0.0292 0 0.0562 0 9 0.1693 0 -0.009 0 -0.0687 0 10 0.0972 0 0.0722 0 -0.2581 0 11 -0.0228 0 0.028 0 -0.1863 0 12 0 0 0.0514 0 -0.143 0 13 0 0 0.0316 0 -0.1681 0 14 0 0 0.0316 0 -0.1681 0 15 -0.1432 0 0.0617 0 -0.1083 0 16 0 0 2.0521 0 0 0 17 0 0 2.0521 0 0 0 18 -0.7532 0 2.7392 0 0.0907 0 19 -0.8236 0 2.1467 0 -0.2142 0 20 0 0 0 0 -0.2263 0 21 0 0 0 0 -0.2263 0 22 0 0 0 0 -0.3263 0 23 0 0 0 0 -0.3263 0 24 0 0 0 0 -0.1441 0 25 0 0 0.0316 0 -0.1681 0 26 0 0 0.0316 0 -0.1681 0 27 0 0 0.0514 0 -0.143 0 28 0.0972 0 0.0722 0 -0.2581 0 29 0 0 0.0514 0 -0.143 0 30 0 0 0.0316 0 -0.1681 0 31 -0.0228 0 0.028 0 -0.1863 0 32 -0.1432 0 0.0617 0 -0.1083 0 33 0.0972 0 0.0722 0 -0.2581 0 34 0 0 0.0316 0 -0.1681 0 35 0.0442 0 0.0292 0 0.0562 0 36 0.1693 0 -0.009 0 -0.0687 0 37 -0.1804 0 0.0012 0 0.0371 0 38 0.1693 0 -0.009 0 -0.0687 0 39 -0.7532 0 2.7392 0 0.0907 0 40 -0.8236 0 2.1467 0 -0.2142 0 AngleAngleTorsion Coeffs 1 -5.3624 110.77 108.53 2 -12.564 110.77 110.77 3 -16.164 110.77 112.67 4 -8.019 108.53 123.145 5 0 108.53 116.926 6 -15.3496 107.734 123.145 7 0 107.734 116.926 8 -8.019 108.53 123.145 9 0 108.53 116.926 10 -0.3801 108.53 112.67 11 -5.3624 108.53 110.77 12 -22.045 112.67 112.67 13 -16.164 112.67 110.77 14 -16.164 110.77 112.67 15 -12.564 110.77 110.77 16 0 125.532 122.752 17 0 125.532 122.948 18 0 116.926 122.752 19 0 116.926 122.948 20 0 109.83 122.752 21 0 108.533 122.752 22 0 109.83 120.135 23 0 108.533 120.135 24 0 110.77 109.83 25 -16.164 110.77 112.67 26 -16.164 112.67 110.77 27 -22.045 112.67 112.67 28 -0.3801 108.53 112.67 29 -22.045 112.67 112.67 30 -16.164 110.77 112.67 31 -5.3624 110.77 108.53 32 -12.564 110.77 110.77 33 -0.3801 112.67 108.53 34 -16.164 110.77 112.67 35 -8.019 123.145 108.53 36 0 116.926 108.53 37 -15.3496 123.145 107.734 38 0 116.926 107.734 39 0 116.926 122.752 40 0 116.926 122.948 EndBondTorsion Coeffs 1 -0.0097 -0.0315 -0.0755 -0.0204 0.3628 -0.4426 1.101 1.5202 2 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 3 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 4 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202 5 0 0 0 0 0 0 1.53 1.366 6 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202 7 0 0 0 0 0 0 1.101 1.366 8 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202 9 0 0 0 0 0 0 1.53 1.366 10 0.0055 0.006 -0.0009 0.0062 -0.0002 0.0036 1.5202 1.53 11 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.101 12 -0.0732 0 0 -0.0732 0 0 1.53 1.53 13 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 14 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 15 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 16 0 0 0 0 0 0 1.202 1.4632 17 0 0 0 0 0 0 1.202 0.9959 18 0 0 0 0 0 0 1.5202 1.4632 19 0 0 0 0 0 0 1.5202 0.9959 20 0 0 0 0 0 0 1.53 1.366 21 0 0 0 0 0 0 1.101 1.366 22 0 0 0 0 0 0 1.53 0.9959 23 0 0 0 0 0 0 1.101 0.9959 24 0 0 0 0 0 0 1.101 1.4632 25 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 26 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 27 -0.0732 0 0 -0.0732 0 0 1.53 1.53 28 0.0055 0.006 -0.0009 0.0062 -0.0002 0.0036 1.5202 1.53 29 -0.0732 0 0 -0.0732 0 0 1.53 1.53 30 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 31 -0.0097 -0.0315 -0.0755 -0.0204 0.3628 -0.4426 1.101 1.5202 32 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 33 0.0062 -0.0002 0.0036 0.0055 0.006 -0.0009 1.53 1.5202 34 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 35 -0.281 0.0816 -0.1522 0.2654 0.0503 0.1046 1.202 1.53 36 0 0 0 0 0 0 1.366 1.53 37 -0.2298 0.0354 0.3853 1.2143 0.2831 0.3916 1.202 1.101 38 0 0 0 0 0 0 1.366 1.101 39 0 0 0 0 0 0 1.5202 1.4632 40 0 0 0 0 0 0 1.5202 0.9959 MiddleBondTorsion Coeffs 1 -3.5039 1.2458 -0.761 1.53 2 -14.261 -0.5322 -0.4864 1.53 3 -14.879 -3.6581 -0.3138 1.53 4 0.3388 -0.1096 0.1219 1.5202 5 -2.0061 -1.5432 1.9095 1.5202 6 0.2359 0.9139 0.9594 1.5202 7 0.2296 -0.4149 0.8003 1.5202 8 0.3388 -0.1096 0.1219 1.5202 9 -2.0061 -1.5432 1.9095 1.5202 10 -1.5945 0.2267 -0.6911 1.53 11 -3.5039 1.2458 -0.761 1.53 12 -17.787 -7.1877 0 1.53 13 -14.879 -3.6581 -0.3138 1.53 14 -14.879 -3.6581 -0.3138 1.53 15 -14.261 -0.5322 -0.4864 1.53 16 0 0 0 1.366 17 0 0 0 1.366 18 -9.2512 3.4093 -2.8365 1.366 19 -0.5298 4.7356 -1.0637 1.366 20 0 0 0 1.4632 21 0 0 0 1.4632 22 0 0 0 1.4632 23 0 0 0 1.4632 24 0 0 0 1.53 25 -14.879 -3.6581 -0.3138 1.53 26 -14.879 -3.6581 -0.3138 1.53 27 -17.787 -7.1877 0 1.53 28 -1.5945 0.2267 -0.6911 1.53 29 -17.787 -7.1877 0 1.53 30 -14.879 -3.6581 -0.3138 1.53 31 -3.5039 1.2458 -0.761 1.53 32 -14.261 -0.5322 -0.4864 1.53 33 -1.5945 0.2267 -0.6911 1.53 34 -14.879 -3.6581 -0.3138 1.53 35 0.3388 -0.1096 0.1219 1.5202 36 -2.0061 -1.5432 1.9095 1.5202 37 0.2359 0.9139 0.9594 1.5202 38 0.2296 -0.4149 0.8003 1.5202 39 -9.2512 3.4093 -2.8365 1.366 40 -0.5298 4.7356 -1.0637 1.366 BondBond13 Coeffs 1 0 1.101 1.5202 2 0 1.101 1.101 3 0 1.101 1.53 4 0 1.53 1.202 5 0 1.53 1.366 6 0 1.101 1.202 7 0 1.101 1.366 8 0 1.53 1.202 9 0 1.53 1.366 10 0 1.5202 1.53 11 0 1.5202 1.101 12 0 1.53 1.53 13 0 1.53 1.101 14 0 1.101 1.53 15 0 1.101 1.101 16 0 1.202 1.4632 17 0 1.202 0.9959 18 0 1.5202 1.4632 19 0 1.5202 0.9959 20 0 1.53 1.366 21 0 1.101 1.366 22 0 1.53 0.9959 23 0 1.101 0.9959 24 0 1.101 1.4632 25 0 1.101 1.53 26 0 1.53 1.101 27 0 1.53 1.53 28 0 1.5202 1.53 29 0 1.53 1.53 30 0 1.101 1.53 31 0 1.101 1.5202 32 0 1.101 1.101 33 0 1.53 1.5202 34 0 1.101 1.53 35 0 1.202 1.53 36 0 1.366 1.53 37 0 1.202 1.101 38 0 1.366 1.101 39 0 1.5202 1.4632 40 0 1.5202 0.9959 AngleTorsion Coeffs 1 0.0162 1.4211 -1.4092 -0.7466 -0.9448 -0.6321 110.77 108.53 2 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 3 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 4 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145 5 0 0 0 0 0 0 108.53 116.926 6 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145 7 0 0 0 0 0 0 107.734 116.926 8 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145 9 0 0 0 0 0 0 108.53 116.926 10 0.0515 -0.0674 -0.0474 -0.2607 0.3203 -0.2283 108.53 112.67 11 -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 108.53 110.77 12 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 13 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 14 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 15 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 16 0 0 0 0 0 0 125.532 122.752 17 0 0 0 0 0 0 125.532 122.948 18 0 0 0 0 0 0 116.926 122.752 19 0 0 0 0 0 0 116.926 122.948 20 0 0 0 0 0 0 109.83 122.752 21 0 0 0 0 0 0 108.533 122.752 22 0 0 0 0 0 0 109.83 120.135 23 0 0 0 0 0 0 108.533 120.135 24 0 0 0 0 0 0 110.77 109.83 25 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 26 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 27 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 28 0.0515 -0.0674 -0.0474 -0.2607 0.3203 -0.2283 108.53 112.67 29 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 30 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 31 0.0162 1.4211 -1.4092 -0.7466 -0.9448 -0.6321 110.77 108.53 32 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 33 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 112.67 108.53 34 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 35 0.675 0.5965 0.6725 0.0885 -1.3703 -0.5452 123.145 108.53 36 0 0 0 0 0 0 116.926 108.53 37 -1.4946 0.7308 -0.2083 9.1299 -0.4847 0.3582 123.145 107.734 38 0 0 0 0 0 0 116.926 107.734 39 0 0 0 0 0 0 116.926 122.752 40 0 0 0 0 0 0 116.926 122.948 Improper Coeffs # class2 1 24.3329 0 2 -5.3119 0 3 24.3329 0 4 0 0 5 0 0 6 0 0 7 0 0 8 0 0 9 0 0 10 0 0 11 0 0 12 0 0 13 0 0 14 0 0 15 0 0 16 0 0 17 0 0 18 0 0 19 0 0 20 0 0 AngleAngle Coeffs 1 0 0 0 123.145 125.532 116.926 2 0 0 0 122.752 122.948 120.135 3 0 0 0 125.532 116.926 123.145 4 0.2738 0.2738 -0.4825 107.66 110.77 110.77 5 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 6 -1.8202 1.0827 2.0403 110.77 108.53 107.734 7 0 0 0 108.53 108.53 112.67 8 2.0403 1.0827 -1.8202 107.734 108.53 110.77 9 -1.3199 0.1184 -1.3199 110.77 112.67 110.77 10 0 0 0 112.67 109.83 109.83 11 0 0 0 110.77 109.83 108.533 12 -1.3199 0.1184 -1.3199 110.77 112.67 110.77 13 0.2738 0.2738 -0.4825 107.66 110.77 110.77 14 -1.3199 0.1184 -1.3199 110.77 112.67 110.77 15 0 0 0 108.53 112.67 108.53 16 -1.3199 0.1184 -1.3199 110.77 112.67 110.77 17 0.2738 0.2738 -0.4825 107.66 110.77 110.77 18 -1.3199 0.1184 -1.3199 110.77 112.67 110.77 19 2.0403 1.0827 -1.8202 107.734 108.53 110.77 20 -3.3867 -3.3867 -3.4976 107.66 107.734 107.734 Atoms # full 3982 1114 9 -7.9820000000000002e-01 -9.4639838523607356e-01 4.9983424464329609e+00 -2.2747122353588459e-01 1 0 0 3984 1114 10 3.9910000000000001e-01 8.3981332831275594e+01 5.5710671932074352e+00 8.3973642241064965e+01 0 0 -1 4471 1277 9 -7.9820000000000002e-01 -4.0778353170102699e-01 2.1654873707616615e+00 3.5869997527308568e+00 0 0 0 4472 1277 10 3.9910000000000001e-01 2.6263458717314997e-01 1.9886891470049288e+00 4.2883830687943707e+00 0 0 0 4473 1277 10 3.9910000000000001e-01 1.4958488720738905e-01 2.7787383934592600e+00 3.0572678338367449e+00 0 0 0 17299 5553 9 -7.9820000000000002e-01 4.0410406913688002e+00 1.4452871820955000e+00 3.8215673337208007e+00 0 0 0 17300 5553 10 3.9910000000000001e-01 3.7867707344222641e+00 1.8770227168759703e+00 2.9782991024579442e+00 0 0 0 17301 5553 10 3.9910000000000001e-01 3.1686303642936084e+00 1.0754110166776725e+00 4.0881297689910747e+00 0 0 0 23452 7604 9 -7.9820000000000002e-01 3.4410758016501122e+00 3.3624099269217864e+00 1.6633530049202783e+00 0 0 0 23453 7604 10 3.9910000000000001e-01 2.8029131308364881e+00 3.8766520829491946e+00 2.2032402359719860e+00 0 0 0 23454 7604 10 3.9910000000000001e-01 2.7957863240703316e+00 2.9492990034822157e+00 1.0393867217227699e+00 0 0 0 25695 8351 10 3.9910000000000001e-01 4.6048055250998967e+00 6.0760560623441751e-01 -6.1614692175320540e-01 0 0 1 25804 8388 9 -7.9820000000000002e-01 1.8692767393965801e+00 3.8216054440659977e+00 4.0240817276602705e+00 0 0 0 25805 8388 10 3.9910000000000001e-01 2.7416430376093763e+00 3.7434501585030175e+00 4.4648565209571451e+00 0 0 0 25806 8388 10 3.9910000000000001e-01 1.6321002929368318e+00 4.7427263359836713e+00 4.2695570291501586e+00 0 0 0 30010 9790 9 -7.9820000000000002e-01 1.5682241722848667e+00 1.5915494073834793e-01 4.4945598555939279e+00 0 1 0 30011 9790 10 3.9910000000000001e-01 1.0821075517025223e+00 8.4861236062117996e+01 3.6976310437928266e+00 0 0 0 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