LAMMPS data with labels (Moon-ki Choi/Ilia Nikiforov) 90 atoms 60 bonds 78 angles 0 dihedrals 5 atom types 2 bond types 2 angle types 0 dihedral types -6.015900000000000e+00 6.015900000000000e+00 xlo xhi -3.463400000000000e+00 3.463400000000000e+00 ylo yhi -6.335500000000000e+00 6.335500000000000e+00 zlo zhi Atom Type Labels 1 IH_SC 2 IOCS 3 IO_SC 4 ISCS 5 ICA_G Bond Type Labels 1 IO_SC-IH_SC 2 ISCS-IOCS Angle Type Labels 1 IH_SC-IO_SC-IH_SC 2 IOCS-ISCS-IOCS Atoms 1 1 4 5.000000000000000e-01 -2.670440095000000e+00 -2.050362436000000e+00 -5.233147522000000e+00 0 0 0 2 1 2 -5.500000000000000e-01 -2.398129616000000e+00 -3.172520214000000e+00 -4.295489121000000e+00 0 0 0 3 1 2 -5.500000000000000e-01 -1.463388926000000e+00 -1.773286391000000e+00 -6.056766347000000e+00 0 0 0 4 1 2 -5.500000000000000e-01 -3.652262431000000e+00 -2.556026129000000e+00 -6.246832232000000e+00 0 0 0 5 1 2 -5.500000000000000e-01 -3.275667455000000e+00 -9.420584610000000e-01 -4.460212848000000e+00 0 0 0 6 1 4 5.000000000000000e-01 3.357680654000000e+00 1.323037888000000e+00 -5.283831673000000e+00 0 0 0 7 1 2 -5.500000000000000e-01 3.559114797000000e+00 -2.078071000000000e-02 -4.624936764000000e+00 0 0 0 8 1 2 -5.500000000000000e-01 4.492959457000000e+00 1.607040744000000e+00 -6.196147904000000e+00 0 0 0 9 1 2 -5.500000000000000e-01 2.134567364000000e+00 1.246842040000000e+00 -6.158134838000000e+00 0 0 0 10 1 2 -5.500000000000000e-01 3.172189569000000e+00 2.341292187000000e+00 -4.219462800000000e+00 0 0 0 11 1 4 5.000000000000000e-01 3.917036400000000e-02 1.662455910000000e-01 -3.205777889000000e+00 0 0 0 12 1 2 -5.500000000000000e-01 9.612523760000000e-01 9.004969570000000e-01 -2.280790762000000e+00 0 0 0 13 1 2 -5.500000000000000e-01 8.014666550000000e-01 -7.273244870000000e-01 -4.118094120000000e+00 0 0 0 14 1 2 -5.500000000000000e-01 -8.474732920000000e-01 1.080596412000000e+00 -3.991383648000000e+00 0 0 0 15 1 2 -5.500000000000000e-01 -7.471893700000000e-01 -7.065437970000000e-01 -2.293461658000000e+00 0 0 0 16 1 1 4.100000000000000e-01 -5.394112291000000e+00 -4.433216830000000e-01 -6.829700973000000e+00 0 0 0 17 1 1 4.100000000000000e-01 -6.577876349000000e+00 -4.433216830000000e-01 -5.841358327000000e+00 0 0 0 18 1 3 -8.200000000000000e-01 -5.985994320000000e+00 -1.045961862000000e+00 -6.335529650000000e+00 0 0 0 19 1 1 4.100000000000000e-01 -2.323041280000000e-01 3.927552095000000e+00 -4.320831480000000e+00 0 0 0 20 1 1 4.100000000000000e-01 6.072875490000000e-01 2.770760031000000e+00 -3.763304496000000e+00 0 0 0 21 1 3 -8.200000000000000e-01 6.104522560000000e-01 3.484230835000000e+00 -4.434871056000000e+00 0 0 0 22 1 5 1.700000000000000e+00 -5.985994320000000e+00 -3.463450010000000e+00 -6.335529650000000e+00 0 0 0 23 1 5 1.700000000000000e+00 2.985568000000000e-02 1.039034880000000e-01 -6.335529650000000e+00 0 0 0 24 1 5 1.700000000000000e+00 -3.144214515000000e+00 1.510064154000000e+00 -4.270147140000000e+00 0 0 0 25 1 4 5.000000000000000e-01 6.006535295000000e+00 -3.297204409000000e+00 -3.129751757000000e+00 0 0 0 26 1 2 -5.500000000000000e-01 6.893178951000000e+00 -2.382853588000000e+00 -2.344145998000000e+00 0 0 0 27 1 2 -5.500000000000000e-01 6.792895029000000e+00 -4.169993797000000e+00 -4.042067988000000e+00 0 0 0 28 1 2 -5.500000000000000e-01 5.084453283000000e+00 -2.562953043000000e+00 -4.054738884000000e+00 0 0 0 29 1 2 -5.500000000000000e-01 5.244239004000000e+00 -4.190774487000000e+00 -2.217435526000000e+00 0 0 0 30 1 4 5.000000000000000e-01 2.688025005000000e+00 -2.140412112000000e+00 -1.051697973000000e+00 0 0 0 31 1 2 -5.500000000000000e-01 2.486590862000000e+00 -3.484230710000000e+00 -1.710592882000000e+00 0 0 0 32 1 2 -5.500000000000000e-01 3.911138295000000e+00 -2.216607960000000e+00 -1.773948080000000e-01 0 0 0 33 1 2 -5.500000000000000e-01 2.873516090000000e+00 -1.122157813000000e+00 -2.116066846000000e+00 0 0 0 34 1 2 -5.500000000000000e-01 1.552746202000000e+00 -1.856409256000000e+00 -1.393817420000000e-01 0 0 0 35 1 4 5.000000000000000e-01 3.315554204000000e+00 1.413087564000000e+00 1.102382132000000e+00 0 0 0 36 1 2 -5.500000000000000e-01 3.587864683000000e+00 2.909297860000000e-01 2.040040533000000e+00 0 0 0 37 1 2 -5.500000000000000e-01 4.522605373000000e+00 1.690163609000000e+00 2.787633070000000e-01 0 0 0 38 1 2 -5.500000000000000e-01 2.333731868000000e+00 9.074238710000000e-01 8.869742200000000e-02 0 0 0 39 1 2 -5.500000000000000e-01 2.710326844000000e+00 2.521391539000000e+00 1.875316806000000e+00 0 0 0 40 1 1 4.100000000000000e-01 5.438418110000000e+00 -6.926899690000000e-01 -2.572225150000000e+00 0 0 0 41 1 1 4.100000000000000e-01 6.278009787000000e+00 4.641020950000000e-01 -2.014698166000000e+00 0 0 0 42 1 3 -8.200000000000000e-01 5.435253403000000e+00 2.078083500000000e-02 -1.900658590000000e+00 0 0 0 43 1 5 1.700000000000000e+00 2.643391526000000e+00 -2.237388703000000e+00 -4.346173272000000e+00 0 0 0 44 1 5 1.700000000000000e+00 3.402314133000000e+00 1.226061297000000e+00 -1.989356374000000e+00 0 0 0 45 1 5 1.700000000000000e+00 2.841779784000000e+00 -1.953385846000000e+00 2.065382514000000e+00 0 0 0 46 1 4 5.000000000000000e-01 -3.315554246000000e+00 1.413087564000000e+00 -1.102382124000000e+00 0 0 0 47 1 2 -5.500000000000000e-01 -2.333731910000000e+00 9.074238710000000e-01 -8.869741400000000e-02 0 0 0 48 1 2 -5.500000000000000e-01 -2.710326886000000e+00 2.521391539000000e+00 -1.875316798000000e+00 0 0 0 49 1 2 -5.500000000000000e-01 -3.587864725000000e+00 2.909297860000000e-01 -2.040040525000000e+00 0 0 0 50 1 2 -5.500000000000000e-01 -4.522605415000000e+00 1.690163609000000e+00 -2.787632990000000e-01 0 0 0 51 1 4 5.000000000000000e-01 -2.688025047000000e+00 -2.140412112000000e+00 1.051697981000000e+00 0 0 0 52 1 2 -5.500000000000000e-01 -2.486590904000000e+00 -3.484230710000000e+00 1.710592890000000e+00 0 0 0 53 1 2 -5.500000000000000e-01 -1.552746244000000e+00 -1.856409256000000e+00 1.393817500000000e-01 0 0 0 54 1 2 -5.500000000000000e-01 -3.911138337000000e+00 -2.216607960000000e+00 1.773948160000000e-01 0 0 0 55 1 2 -5.500000000000000e-01 -2.873516132000000e+00 -1.122157813000000e+00 2.116066854000000e+00 0 0 0 56 1 4 5.000000000000000e-01 -6.006535337000000e+00 -3.297204409000000e+00 3.129751765000000e+00 0 0 0 57 1 2 -5.500000000000000e-01 -5.084453325000000e+00 -2.562953043000000e+00 4.054738892000000e+00 0 0 0 58 1 2 -5.500000000000000e-01 -5.244239046000000e+00 -4.190774487000000e+00 2.217435534000000e+00 0 0 0 59 1 2 -5.500000000000000e-01 -6.893178993000000e+00 -2.382853588000000e+00 2.344146006000000e+00 0 0 0 60 1 2 -5.500000000000000e-01 -6.792895071000000e+00 -4.169993797000000e+00 4.042067996000000e+00 0 0 0 61 1 1 4.100000000000000e-01 5.918820080000000e-01 3.020128317000000e+00 -4.941713190000000e-01 0 0 0 62 1 1 4.100000000000000e-01 -5.918820500000000e-01 3.020128317000000e+00 4.941713270000000e-01 0 0 0 63 1 3 -8.200000000000000e-01 -2.100000000000000e-08 2.417488138000000e+00 4.000000000000000e-09 0 0 0 64 1 1 4.100000000000000e-01 -6.278009829000000e+00 4.641020950000000e-01 2.014698174000000e+00 0 0 0 65 1 1 4.100000000000000e-01 -5.438418152000000e+00 -6.926899690000000e-01 2.572225158000000e+00 0 0 0 66 1 3 -8.200000000000000e-01 -5.435253445000000e+00 2.078083500000000e-02 1.900658598000000e+00 0 0 0 67 1 5 1.700000000000000e+00 -2.841779826000000e+00 -1.953385846000000e+00 -2.065382506000000e+00 0 0 0 68 1 5 1.700000000000000e+00 -6.015850021000000e+00 -3.359546512000000e+00 4.000000000000000e-09 0 0 0 69 1 5 1.700000000000000e+00 -3.402314175000000e+00 1.226061297000000e+00 1.989356382000000e+00 0 0 0 70 1 4 5.000000000000000e-01 -3.357680696000000e+00 1.323037888000000e+00 5.283831681000000e+00 0 0 0 71 1 2 -5.500000000000000e-01 -2.134567406000000e+00 1.246842040000000e+00 6.158134846000000e+00 0 0 0 72 1 2 -5.500000000000000e-01 -3.172189611000000e+00 2.341292187000000e+00 4.219462808000000e+00 0 0 0 73 1 2 -5.500000000000000e-01 -3.559114839000000e+00 -2.078071000000000e-02 4.624936772000000e+00 0 0 0 74 1 2 -5.500000000000000e-01 -4.492959499000000e+00 1.607040744000000e+00 6.196147912000000e+00 0 0 0 75 1 4 5.000000000000000e-01 -3.917040600000000e-02 1.662455910000000e-01 3.205777897000000e+00 0 0 0 76 1 2 -5.500000000000000e-01 -8.014666970000000e-01 -7.273244870000000e-01 4.118094128000000e+00 0 0 0 77 1 2 -5.500000000000000e-01 8.474732500000000e-01 1.080596412000000e+00 3.991383656000000e+00 0 0 0 78 1 2 -5.500000000000000e-01 7.471893280000000e-01 -7.065437970000000e-01 2.293461666000000e+00 0 0 0 79 1 2 -5.500000000000000e-01 -9.612524180000001e-01 9.004969570000000e-01 2.280790770000000e+00 0 0 0 80 1 4 5.000000000000000e-01 2.670440053000000e+00 -2.050362436000000e+00 5.233147530000000e+00 0 0 0 81 1 2 -5.500000000000000e-01 1.463388884000000e+00 -1.773286391000000e+00 6.056766355000000e+00 0 0 0 82 1 2 -5.500000000000000e-01 3.652262389000000e+00 -2.556026129000000e+00 6.246832240000000e+00 0 0 0 83 1 2 -5.500000000000000e-01 2.398129574000000e+00 -3.172520214000000e+00 4.295489129000000e+00 0 0 0 84 1 2 -5.500000000000000e-01 3.275667413000000e+00 -9.420584610000000e-01 4.460212856000000e+00 0 0 0 85 1 1 4.100000000000000e-01 -6.072875910000000e-01 2.770760031000000e+00 3.763304504000000e+00 0 0 0 86 1 1 4.100000000000000e-01 2.323040860000000e-01 3.927552095000000e+00 4.320831488000000e+00 0 0 0 87 1 3 -8.200000000000000e-01 -6.104522980000000e-01 3.484230835000000e+00 4.434871064000000e+00 0 0 0 88 1 5 1.700000000000000e+00 -2.100000000000000e-08 -1.000000000000000e-08 4.000000000000000e-09 0 0 0 89 1 5 1.700000000000000e+00 -2.643391568000000e+00 -2.237388703000000e+00 4.346173280000000e+00 0 0 0 90 1 5 1.700000000000000e+00 3.144214473000000e+00 1.510064154000000e+00 4.270147148000000e+00 0 0 0 Bonds 1 2 1 2 2 2 1 3 3 2 1 4 4 2 1 5 5 2 6 7 6 2 6 8 7 2 6 9 8 2 6 10 9 2 11 12 10 2 11 13 11 2 11 14 12 2 11 15 13 1 16 18 14 1 17 18 15 1 19 21 16 1 20 21 17 2 25 26 18 2 25 27 19 2 25 28 20 2 25 29 21 2 30 31 22 2 30 32 23 2 30 33 24 2 30 34 25 2 35 36 26 2 35 37 27 2 35 38 28 2 35 39 29 1 40 42 30 1 41 42 31 2 46 47 32 2 46 48 33 2 46 49 34 2 46 50 35 2 51 52 36 2 51 53 37 2 51 54 38 2 51 55 39 2 56 57 40 2 56 58 41 2 56 59 42 2 56 60 43 1 61 63 44 1 62 63 45 1 64 66 46 1 65 66 47 2 70 71 48 2 70 72 49 2 70 73 50 2 70 74 51 2 75 76 52 2 75 77 53 2 75 78 54 2 75 79 55 2 80 81 56 2 80 82 57 2 80 83 58 2 80 84 59 1 85 87 60 1 86 87 Angles 1 2 2 1 3 2 2 2 1 4 3 2 2 1 5 4 2 3 1 4 5 2 3 1 5 6 2 4 1 5 7 2 7 6 8 8 2 7 6 9 9 2 7 6 10 10 2 8 6 9 11 2 8 6 10 12 2 9 6 10 13 2 12 11 13 14 2 12 11 14 15 2 12 11 15 16 2 13 11 14 17 2 13 11 15 18 2 14 11 15 19 1 16 18 17 20 1 19 21 20 21 2 26 25 27 22 2 26 25 28 23 2 26 25 29 24 2 27 25 28 25 2 27 25 29 26 2 28 25 29 27 2 31 30 32 28 2 31 30 33 29 2 31 30 34 30 2 32 30 33 31 2 32 30 34 32 2 33 30 34 33 2 36 35 37 34 2 36 35 38 35 2 36 35 39 36 2 37 35 38 37 2 37 35 39 38 2 38 35 39 39 1 40 42 41 40 2 47 46 48 41 2 47 46 49 42 2 47 46 50 43 2 48 46 49 44 2 48 46 50 45 2 49 46 50 46 2 52 51 53 47 2 52 51 54 48 2 52 51 55 49 2 53 51 54 50 2 53 51 55 51 2 54 51 55 52 2 57 56 58 53 2 57 56 59 54 2 57 56 60 55 2 58 56 59 56 2 58 56 60 57 2 59 56 60 58 1 61 63 62 59 1 64 66 65 60 2 71 70 72 61 2 71 70 73 62 2 71 70 74 63 2 72 70 73 64 2 72 70 74 65 2 73 70 74 66 2 76 75 77 67 2 76 75 78 68 2 76 75 79 69 2 77 75 78 70 2 77 75 79 71 2 78 75 79 72 2 81 80 82 73 2 81 80 83 74 2 81 80 84 75 2 82 80 83 76 2 82 80 84 77 2 83 80 84 78 1 85 87 86