Generated by pymatgen.io.lammps.data.LammpsData 34 atoms 33 bonds 45 angles 51 dihedrals 3 impropers 10 atom types 7 bond types 7 angle types 3 dihedral types 2 improper types 0.000000 25.000000 xlo xhi 0.000000 25.000000 ylo yhi 0.000000 25.000000 zlo zhi Masses 1 15.03400 2 13.01800 3 14.02600 4 12.01100 5 1.00800 6 32.06000 7 15.99940 8 22.98977 9 1.00800 10 15.99940 Pair Coeffs 1 0.1494 3.6670 2 0.0994 3.4890 3 0.1094 3.6670 4 0.0860 3.4000 5 0.0150 2.6000 6 0.3440 3.5900 7 0.0957 3.0330 8 0.5000 2.8010 9 0.0000 0.0000 10 0.1020 3.1507 Bond Coeffs 1 310.0 1.5260 2 317.0 1.5100 3 469.0 1.4000 4 367.0 1.0800 5 350.0 1.7400 6 350.0 1.4800 7 450.0 0.9572 Angle Coeffs 1 60.0 109.47 2 63.0 109.47 3 70.0 120.00 4 175.0 115.50 5 63.0 120.00 6 35.0 120.00 7 55.0 104.52 Dihedral Coeffs 1 1.400 1 3 2 3.625 -1 2 3 1.300 -1 2 Improper Coeffs 1 2.0 180.00 2 50.0 125.04 Atoms 1 1 3 0.000 20.046206 21.141288 3.049298 2 1 3 0.000 18.805122 21.610664 2.294839 3 1 2 0.000 18.136068 20.447486 1.554762 4 1 1 0.000 16.884692 20.910798 0.814941 5 1 5 0.107 15.250034 22.961724 3.466381 6 1 7 -0.613 13.272998 22.824231 5.318481 7 1 5 0.063 16.866882 22.338244 1.715041 8 1 4 -0.090 15.714173 21.984207 3.495115 9 1 4 -0.113 16.632698 21.626681 2.497919 10 1 7 -0.613 15.201317 21.998306 7.205371 11 1 6 1.106 14.273158 21.529885 5.838932 12 1 4 -0.144 15.411527 21.087757 4.528703 13 1 4 -0.056 17.264814 20.371391 2.535139 14 1 7 -0.613 13.306370 20.159429 6.207658 15 1 4 -0.090 16.017555 19.832373 4.554374 16 1 4 -0.113 16.931290 19.478124 3.568147 17 1 5 0.107 15.791072 19.126850 5.343187 18 1 5 0.063 17.378661 18.499594 3.618487 19 1 5 0.107 19.017784 17.566313 5.657749 20 1 7 -0.613 19.357117 14.880360 5.484530 21 1 5 0.063 18.764378 19.938546 5.046334 22 1 4 -0.090 19.579463 17.962889 4.820925 23 1 4 -0.113 19.433971 19.312656 4.470515 24 1 7 -0.613 22.145924 15.310119 5.459069 25 1 6 1.106 20.692442 15.419933 4.550327 26 1 4 -0.144 20.455526 17.137389 4.102364 27 1 4 -0.056 20.175082 19.849689 3.403517 28 1 7 -0.613 20.808878 14.491482 3.110790 29 1 4 -0.090 21.172787 17.662347 3.028557 30 1 4 -0.113 21.032724 19.001269 2.681296 31 1 5 0.107 21.849635 17.036628 2.460504 32 1 5 0.063 21.601120 19.370702 1.844849 33 2 8 1.000 14.694907 22.725107 23.007409 34 3 8 1.000 13.455314 24.117948 9.694030 Bonds 1 1 1 2 2 2 1 27 3 1 2 3 4 1 3 4 5 2 3 13 6 4 5 8 7 6 6 11 8 4 7 9 9 3 8 9 10 3 8 12 11 3 9 13 12 6 10 11 13 5 11 12 14 6 11 14 15 3 12 15 16 3 13 16 17 3 15 16 18 4 15 17 19 4 16 18 20 4 19 22 21 6 20 25 22 4 21 23 23 3 22 23 24 3 22 26 25 3 23 27 26 6 24 25 27 5 25 26 28 6 25 28 29 3 26 29 30 3 27 30 31 3 29 30 32 4 29 31 33 4 30 32 Angles 1 1 2 1 27 2 1 2 3 13 3 1 4 3 13 4 6 5 8 9 5 6 5 8 12 6 5 9 8 12 7 6 7 9 8 8 6 7 9 13 9 5 8 9 13 10 4 6 11 10 11 4 6 11 14 12 4 10 11 14 13 3 8 12 11 14 5 8 12 15 15 3 11 12 15 16 3 3 13 9 17 3 3 13 16 18 5 9 13 16 19 5 12 15 16 20 6 12 15 17 21 6 16 15 17 22 5 13 16 15 23 6 13 16 18 24 6 15 16 18 25 6 19 22 23 26 6 19 22 26 27 5 23 22 26 28 6 21 23 22 29 6 21 23 27 30 5 22 23 27 31 4 20 25 24 32 4 20 25 28 33 4 24 25 28 34 3 22 26 25 35 5 22 26 29 36 3 25 26 29 37 3 1 27 23 38 3 1 27 30 39 5 23 27 30 40 5 26 29 30 41 6 26 29 31 42 6 30 29 31 43 5 27 30 29 44 6 27 30 32 45 6 29 30 32 Dihedrals 1 1 27 1 2 3 2 1 1 2 3 4 3 1 1 2 3 13 4 2 5 8 9 13 5 2 12 8 9 7 6 2 12 8 9 13 7 2 5 8 12 15 8 2 9 8 12 11 9 2 9 8 12 15 10 2 7 9 13 16 11 2 8 9 13 3 12 2 8 9 13 16 13 3 6 11 12 8 14 3 6 11 12 15 15 3 10 11 12 8 16 3 10 11 12 15 17 3 14 11 12 8 18 3 14 11 12 15 19 2 8 12 15 16 20 2 8 12 15 17 21 2 11 12 15 16 22 2 3 13 16 15 23 2 9 13 16 15 24 2 9 13 16 18 25 2 12 15 16 13 26 2 12 15 16 18 27 2 17 15 16 13 28 2 19 22 23 27 29 2 26 22 23 21 30 2 26 22 23 27 31 2 19 22 26 29 32 2 23 22 26 25 33 2 23 22 26 29 34 2 21 23 27 30 35 2 22 23 27 1 36 2 22 23 27 30 37 3 20 25 26 22 38 3 20 25 26 29 39 3 24 25 26 22 40 3 24 25 26 29 41 3 28 25 26 22 42 3 28 25 26 29 43 2 22 26 29 30 44 2 22 26 29 31 45 2 25 26 29 30 46 2 1 27 30 29 47 2 23 27 30 29 48 2 23 27 30 32 49 2 26 29 30 27 50 2 26 29 30 32 51 2 31 29 30 27 Impropers 1 2 3 4 2 13 2 1 13 9 16 3 3 1 27 23 30 1