LAMMPS data with labels (Moon-ki Choi/Ilia Nikiforov) 576 atoms 864 bonds 3024 angles 3456 dihedrals 4 atom types 2 bond types 5 angle types 2 dihedral types -9.751400000000000e+00 9.751400000000000e+00 xlo xhi -8.445000000000000e+00 8.445000000000000e+00 ylo yhi -7.025800000000000e+00 7.025800000000000e+00 zlo zhi Atom Type Labels 1 LI 2 OCO1 3 OCO2 4 COO Bond Type Labels 1 COO-OCO1 2 COO-OCO2 Angle Type Labels 1 COO-OCO1-COO 2 COO-OCO2-COO 3 OCO1-COO-OCO1 4 OCO1-COO-OCO2 5 OCO2-COO-OCO2 Dihedral Type Labels 1 COO-OCO1-COO-OCO1 2 COO-OCO2-COO-OCO2 Atoms 1 1 1 6.800000000000000e-01 -9.751395495000001e+00 -8.445000009999999e+00 -7.025800000000000e+00 0 0 0 2 1 1 6.800000000000000e-01 -9.751395495000001e+00 -5.630000010000000e+00 -7.025800000000000e+00 0 0 0 3 1 1 6.800000000000000e-01 -4.875672495000000e+00 -8.445000009999999e+00 -7.025800000000000e+00 0 0 0 4 1 1 6.800000000000000e-01 -4.875672495000000e+00 -5.630000010000000e+00 -7.025800000000000e+00 0 0 0 5 1 4 9.200000000000000e-01 -8.938774991000001e+00 -7.037500010000000e+00 -4.683866667000000e+00 0 0 0 6 1 4 9.200000000000000e-01 -8.938774991000001e+00 -4.222500010000000e+00 -4.683866667000000e+00 0 0 0 7 1 4 9.200000000000000e-01 -6.500913480000000e+00 -8.445000009999999e+00 -4.683866667000000e+00 0 0 0 8 1 4 9.200000000000000e-01 -6.500913480000000e+00 -5.630000010000000e+00 -4.683866667000000e+00 0 0 0 9 1 4 9.200000000000000e-01 -4.063051991000000e+00 -7.037500010000000e+00 -4.683866667000000e+00 0 0 0 10 1 4 9.200000000000000e-01 -4.063051991000000e+00 -4.222500010000000e+00 -4.683866667000000e+00 0 0 0 11 1 4 9.200000000000000e-01 -1.625190480000000e+00 -8.445000009999999e+00 -4.683866667000000e+00 0 0 0 12 1 4 9.200000000000000e-01 -1.625190480000000e+00 -5.630000010000000e+00 -4.683866667000000e+00 0 0 0 13 1 3 -8.000000000000000e-01 -9.751395495000001e+00 -8.445000009999999e+00 -3.657631480000000e+00 0 0 0 14 1 3 -8.000000000000000e-01 -9.751395495000001e+00 -5.630000010000000e+00 -3.657631480000000e+00 0 0 0 15 1 2 -8.000000000000000e-01 -8.126154487000001e+00 -8.445000009999999e+00 -5.710101853000000e+00 0 0 0 16 1 2 -8.000000000000000e-01 -8.126154487000001e+00 -5.630000010000000e+00 -5.710101853000000e+00 0 0 0 17 1 3 -8.000000000000000e-01 -7.313533983000000e+00 -7.037500010000000e+00 -3.657631480000000e+00 0 0 0 18 1 3 -8.000000000000000e-01 -7.313533983000000e+00 -4.222500010000000e+00 -3.657631480000000e+00 0 0 0 19 1 2 -8.000000000000000e-01 -5.688292976000000e+00 -7.037500010000000e+00 -5.710101853000000e+00 0 0 0 20 1 2 -8.000000000000000e-01 -5.688292976000000e+00 -4.222500010000000e+00 -5.710101853000000e+00 0 0 0 21 1 3 -8.000000000000000e-01 -4.875672495000000e+00 -8.445000009999999e+00 -3.657631480000000e+00 0 0 0 22 1 3 -8.000000000000000e-01 -4.875672495000000e+00 -5.630000010000000e+00 -3.657631480000000e+00 0 0 0 23 1 2 -8.000000000000000e-01 -3.250431487000000e+00 -8.445000009999999e+00 -5.710101853000000e+00 0 0 0 24 1 2 -8.000000000000000e-01 -3.250431487000000e+00 -5.630000010000000e+00 -5.710101853000000e+00 0 0 0 25 1 3 -8.000000000000000e-01 -2.437810983000000e+00 -7.037500010000000e+00 -3.657631480000000e+00 0 0 0 26 1 3 -8.000000000000000e-01 -2.437810983000000e+00 -4.222500010000000e+00 -3.657631480000000e+00 0 0 0 27 1 2 -8.000000000000000e-01 -8.125699760000000e-01 -7.037500010000000e+00 -5.710101853000000e+00 0 0 0 28 1 2 -8.000000000000000e-01 -8.125699760000000e-01 -4.222500010000000e+00 -5.710101853000000e+00 0 0 0 29 1 1 6.800000000000000e-01 -8.938774991000001e+00 -7.037500010000000e+00 2.341933333000000e+00 0 0 0 30 1 1 6.800000000000000e-01 -8.938774991000001e+00 -4.222500010000000e+00 2.341933333000000e+00 0 0 0 31 1 1 6.800000000000000e-01 -6.500913480000000e+00 -8.445000009999999e+00 2.341933333000000e+00 0 0 0 32 1 1 6.800000000000000e-01 -6.500913480000000e+00 -5.630000010000000e+00 2.341933333000000e+00 0 0 0 33 1 1 6.800000000000000e-01 -4.063051991000000e+00 -7.037500010000000e+00 2.341933333000000e+00 0 0 0 34 1 1 6.800000000000000e-01 -4.063051991000000e+00 -4.222500010000000e+00 2.341933333000000e+00 0 0 0 35 1 1 6.800000000000000e-01 -1.625190480000000e+00 -8.445000009999999e+00 2.341933333000000e+00 0 0 0 36 1 1 6.800000000000000e-01 -1.625190480000000e+00 -5.630000010000000e+00 2.341933333000000e+00 0 0 0 37 1 1 6.800000000000000e-01 -7.313533983000000e+00 -7.037500010000000e+00 7.025800000000000e+00 0 0 0 38 1 1 6.800000000000000e-01 -7.313533983000000e+00 -4.222500010000000e+00 7.025800000000000e+00 0 0 0 39 1 1 6.800000000000000e-01 -2.437810983000000e+00 -7.037500010000000e+00 7.025800000000000e+00 0 0 0 40 1 1 6.800000000000000e-01 -2.437810983000000e+00 -4.222500010000000e+00 7.025800000000000e+00 0 0 0 41 1 4 9.200000000000000e-01 -8.126154487000001e+00 -8.445000009999999e+00 4.683866667000000e+00 0 0 0 42 1 4 9.200000000000000e-01 -8.126154487000001e+00 -5.630000010000000e+00 4.683866667000000e+00 0 0 0 43 1 4 9.200000000000000e-01 -5.688292976000000e+00 -7.037500010000000e+00 4.683866667000000e+00 0 0 0 44 1 4 9.200000000000000e-01 -5.688292976000000e+00 -4.222500010000000e+00 4.683866667000000e+00 0 0 0 45 1 4 9.200000000000000e-01 -3.250431487000000e+00 -8.445000009999999e+00 4.683866667000000e+00 0 0 0 46 1 4 9.200000000000000e-01 -3.250431487000000e+00 -5.630000010000000e+00 4.683866667000000e+00 0 0 0 47 1 4 9.200000000000000e-01 -8.125699760000000e-01 -7.037500010000000e+00 4.683866667000000e+00 0 0 0 48 1 4 9.200000000000000e-01 -8.125699760000000e-01 -4.222500010000000e+00 4.683866667000000e+00 0 0 0 49 1 2 -8.000000000000000e-01 -9.751395495000001e+00 -8.445000009999999e+00 3.657631480000000e+00 0 0 0 50 1 2 -8.000000000000000e-01 -9.751395495000001e+00 -5.630000010000000e+00 3.657631480000000e+00 0 0 0 51 1 3 -8.000000000000000e-01 -8.938774991000001e+00 -7.037500010000000e+00 5.710101853000000e+00 0 0 0 52 1 3 -8.000000000000000e-01 -8.938774991000001e+00 -4.222500010000000e+00 5.710101853000000e+00 0 0 0 53 1 2 -8.000000000000000e-01 -7.313533983000000e+00 -7.037500010000000e+00 3.657631480000000e+00 0 0 0 54 1 2 -8.000000000000000e-01 -7.313533983000000e+00 -4.222500010000000e+00 3.657631480000000e+00 0 0 0 55 1 3 -8.000000000000000e-01 -6.500913480000000e+00 -8.445000009999999e+00 5.710101853000000e+00 0 0 0 56 1 3 -8.000000000000000e-01 -6.500913480000000e+00 -5.630000010000000e+00 5.710101853000000e+00 0 0 0 57 1 2 -8.000000000000000e-01 -4.875672495000000e+00 -8.445000009999999e+00 3.657631480000000e+00 0 0 0 58 1 2 -8.000000000000000e-01 -4.875672495000000e+00 -5.630000010000000e+00 3.657631480000000e+00 0 0 0 59 1 3 -8.000000000000000e-01 -4.063051991000000e+00 -7.037500010000000e+00 5.710101853000000e+00 0 0 0 60 1 3 -8.000000000000000e-01 -4.063051991000000e+00 -4.222500010000000e+00 5.710101853000000e+00 0 0 0 61 1 2 -8.000000000000000e-01 -2.437810983000000e+00 -7.037500010000000e+00 3.657631480000000e+00 0 0 0 62 1 2 -8.000000000000000e-01 -2.437810983000000e+00 -4.222500010000000e+00 3.657631480000000e+00 0 0 0 63 1 3 -8.000000000000000e-01 -1.625190480000000e+00 -8.445000009999999e+00 5.710101853000000e+00 0 0 0 64 1 3 -8.000000000000000e-01 -1.625190480000000e+00 -5.630000010000000e+00 5.710101853000000e+00 0 0 0 65 1 1 6.800000000000000e-01 -8.126154487000001e+00 -8.445000009999999e+00 -2.341933333000000e+00 0 0 0 66 1 1 6.800000000000000e-01 -8.126154487000001e+00 -5.630000010000000e+00 -2.341933333000000e+00 0 0 0 67 1 1 6.800000000000000e-01 -5.688292976000000e+00 -7.037500010000000e+00 -2.341933333000000e+00 0 0 0 68 1 1 6.800000000000000e-01 -5.688292976000000e+00 -4.222500010000000e+00 -2.341933333000000e+00 0 0 0 69 1 1 6.800000000000000e-01 -3.250431487000000e+00 -8.445000009999999e+00 -2.341933333000000e+00 0 0 0 70 1 1 6.800000000000000e-01 -3.250431487000000e+00 -5.630000010000000e+00 -2.341933333000000e+00 0 0 0 71 1 1 6.800000000000000e-01 -8.125699760000000e-01 -7.037500010000000e+00 -2.341933333000000e+00 0 0 0 72 1 1 6.800000000000000e-01 -8.125699760000000e-01 -4.222500010000000e+00 -2.341933333000000e+00 0 0 0 73 1 4 9.200000000000000e-01 -9.751395495000001e+00 -8.445000009999999e+00 0.000000000000000e+00 0 0 0 74 1 4 9.200000000000000e-01 -9.751395495000001e+00 -5.630000010000000e+00 0.000000000000000e+00 0 0 0 75 1 4 9.200000000000000e-01 -7.313533983000000e+00 -7.037500010000000e+00 0.000000000000000e+00 0 0 0 76 1 4 9.200000000000000e-01 -7.313533983000000e+00 -4.222500010000000e+00 0.000000000000000e+00 0 0 0 77 1 4 9.200000000000000e-01 -4.875672495000000e+00 -8.445000009999999e+00 0.000000000000000e+00 0 0 0 78 1 4 9.200000000000000e-01 -4.875672495000000e+00 -5.630000010000000e+00 0.000000000000000e+00 0 0 0 79 1 4 9.200000000000000e-01 -2.437810983000000e+00 -7.037500010000000e+00 0.000000000000000e+00 0 0 0 80 1 4 9.200000000000000e-01 -2.437810983000000e+00 -4.222500010000000e+00 0.000000000000000e+00 0 0 0 81 1 2 -8.000000000000000e-01 -8.938774991000001e+00 -7.037500010000000e+00 -1.026235187000000e+00 0 0 0 82 1 2 -8.000000000000000e-01 -8.938774991000001e+00 -4.222500010000000e+00 -1.026235187000000e+00 0 0 0 83 1 3 -8.000000000000000e-01 -8.126154487000001e+00 -8.445000009999999e+00 1.026235187000000e+00 0 0 0 84 1 3 -8.000000000000000e-01 -8.126154487000001e+00 -5.630000010000000e+00 1.026235187000000e+00 0 0 0 85 1 2 -8.000000000000000e-01 -6.500913480000000e+00 -8.445000009999999e+00 -1.026235187000000e+00 0 0 0 86 1 2 -8.000000000000000e-01 -6.500913480000000e+00 -5.630000010000000e+00 -1.026235187000000e+00 0 0 0 87 1 3 -8.000000000000000e-01 -5.688292976000000e+00 -7.037500010000000e+00 1.026235187000000e+00 0 0 0 88 1 3 -8.000000000000000e-01 -5.688292976000000e+00 -4.222500010000000e+00 1.026235187000000e+00 0 0 0 89 1 2 -8.000000000000000e-01 -4.063051991000000e+00 -7.037500010000000e+00 -1.026235187000000e+00 0 0 0 90 1 2 -8.000000000000000e-01 -4.063051991000000e+00 -4.222500010000000e+00 -1.026235187000000e+00 0 0 0 91 1 3 -8.000000000000000e-01 -3.250431487000000e+00 -8.445000009999999e+00 1.026235187000000e+00 0 0 0 92 1 3 -8.000000000000000e-01 -3.250431487000000e+00 -5.630000010000000e+00 1.026235187000000e+00 0 0 0 93 1 2 -8.000000000000000e-01 -1.625190480000000e+00 -8.445000009999999e+00 -1.026235187000000e+00 0 0 0 94 1 2 -8.000000000000000e-01 -1.625190480000000e+00 -5.630000010000000e+00 -1.026235187000000e+00 0 0 0 95 1 3 -8.000000000000000e-01 -8.125699760000000e-01 -7.037500010000000e+00 1.026235187000000e+00 0 0 0 96 1 3 -8.000000000000000e-01 -8.125699760000000e-01 -4.222500010000000e+00 1.026235187000000e+00 0 0 0 97 2 1 6.800000000000000e-01 -9.751395495000001e+00 -2.815000010000000e+00 -7.025800000000000e+00 0 0 0 98 2 1 6.800000000000000e-01 -9.751395495000001e+00 -1.000000000000000e-08 -7.025800000000000e+00 0 0 0 99 2 1 6.800000000000000e-01 -4.875672495000000e+00 -2.815000010000000e+00 -7.025800000000000e+00 0 0 0 100 2 1 6.800000000000000e-01 -4.875672495000000e+00 -1.000000000000000e-08 -7.025800000000000e+00 0 0 0 101 2 4 9.200000000000000e-01 -8.938774991000001e+00 -1.407500010000000e+00 -4.683866667000000e+00 0 0 0 102 2 4 9.200000000000000e-01 -8.938774991000001e+00 1.407499990000000e+00 -4.683866667000000e+00 0 0 0 103 2 4 9.200000000000000e-01 -6.500913480000000e+00 -2.815000010000000e+00 -4.683866667000000e+00 0 0 0 104 2 4 9.200000000000000e-01 -6.500913480000000e+00 -1.000000000000000e-08 -4.683866667000000e+00 0 0 0 105 2 4 9.200000000000000e-01 -4.063051991000000e+00 -1.407500010000000e+00 -4.683866667000000e+00 0 0 0 106 2 4 9.200000000000000e-01 -4.063051991000000e+00 1.407499990000000e+00 -4.683866667000000e+00 0 0 0 107 2 4 9.200000000000000e-01 -1.625190480000000e+00 -2.815000010000000e+00 -4.683866667000000e+00 0 0 0 108 2 4 9.200000000000000e-01 -1.625190480000000e+00 -1.000000000000000e-08 -4.683866667000000e+00 0 0 0 109 2 3 -8.000000000000000e-01 -9.751395495000001e+00 -2.815000010000000e+00 -3.657631480000000e+00 0 0 0 110 2 3 -8.000000000000000e-01 -9.751395495000001e+00 -1.000000000000000e-08 -3.657631480000000e+00 0 0 0 111 2 2 -8.000000000000000e-01 -8.126154487000001e+00 -2.815000010000000e+00 -5.710101853000000e+00 0 0 0 112 2 2 -8.000000000000000e-01 -8.126154487000001e+00 -1.000000000000000e-08 -5.710101853000000e+00 0 0 0 113 2 3 -8.000000000000000e-01 -7.313533983000000e+00 -1.407500010000000e+00 -3.657631480000000e+00 0 0 0 114 2 3 -8.000000000000000e-01 -7.313533983000000e+00 1.407499990000000e+00 -3.657631480000000e+00 0 0 0 115 2 2 -8.000000000000000e-01 -5.688292976000000e+00 -1.407500010000000e+00 -5.710101853000000e+00 0 0 0 116 2 2 -8.000000000000000e-01 -5.688292976000000e+00 1.407499990000000e+00 -5.710101853000000e+00 0 0 0 117 2 3 -8.000000000000000e-01 -4.875672495000000e+00 -2.815000010000000e+00 -3.657631480000000e+00 0 0 0 118 2 3 -8.000000000000000e-01 -4.875672495000000e+00 -1.000000000000000e-08 -3.657631480000000e+00 0 0 0 119 2 2 -8.000000000000000e-01 -3.250431487000000e+00 -2.815000010000000e+00 -5.710101853000000e+00 0 0 0 120 2 2 -8.000000000000000e-01 -3.250431487000000e+00 -1.000000000000000e-08 -5.710101853000000e+00 0 0 0 121 2 3 -8.000000000000000e-01 -2.437810983000000e+00 -1.407500010000000e+00 -3.657631480000000e+00 0 0 0 122 2 3 -8.000000000000000e-01 -2.437810983000000e+00 1.407499990000000e+00 -3.657631480000000e+00 0 0 0 123 2 2 -8.000000000000000e-01 -8.125699760000000e-01 -1.407500010000000e+00 -5.710101853000000e+00 0 0 0 124 2 2 -8.000000000000000e-01 -8.125699760000000e-01 1.407499990000000e+00 -5.710101853000000e+00 0 0 0 125 2 1 6.800000000000000e-01 -8.938774991000001e+00 -1.407500010000000e+00 2.341933333000000e+00 0 0 0 126 2 1 6.800000000000000e-01 -8.938774991000001e+00 1.407499990000000e+00 2.341933333000000e+00 0 0 0 127 2 1 6.800000000000000e-01 -6.500913480000000e+00 -2.815000010000000e+00 2.341933333000000e+00 0 0 0 128 2 1 6.800000000000000e-01 -6.500913480000000e+00 -1.000000000000000e-08 2.341933333000000e+00 0 0 0 129 2 1 6.800000000000000e-01 -4.063051991000000e+00 -1.407500010000000e+00 2.341933333000000e+00 0 0 0 130 2 1 6.800000000000000e-01 -4.063051991000000e+00 1.407499990000000e+00 2.341933333000000e+00 0 0 0 131 2 1 6.800000000000000e-01 -1.625190480000000e+00 -2.815000010000000e+00 2.341933333000000e+00 0 0 0 132 2 1 6.800000000000000e-01 -1.625190480000000e+00 -1.000000000000000e-08 2.341933333000000e+00 0 0 0 133 2 1 6.800000000000000e-01 -7.313533983000000e+00 -1.407500010000000e+00 7.025800000000000e+00 0 0 0 134 2 1 6.800000000000000e-01 -7.313533983000000e+00 1.407499990000000e+00 7.025800000000000e+00 0 0 0 135 2 1 6.800000000000000e-01 -2.437810983000000e+00 -1.407500010000000e+00 7.025800000000000e+00 0 0 0 136 2 1 6.800000000000000e-01 -2.437810983000000e+00 1.407499990000000e+00 7.025800000000000e+00 0 0 0 137 2 4 9.200000000000000e-01 -8.126154487000001e+00 -2.815000010000000e+00 4.683866667000000e+00 0 0 0 138 2 4 9.200000000000000e-01 -8.126154487000001e+00 -1.000000000000000e-08 4.683866667000000e+00 0 0 0 139 2 4 9.200000000000000e-01 -5.688292976000000e+00 -1.407500010000000e+00 4.683866667000000e+00 0 0 0 140 2 4 9.200000000000000e-01 -5.688292976000000e+00 1.407499990000000e+00 4.683866667000000e+00 0 0 0 141 2 4 9.200000000000000e-01 -3.250431487000000e+00 -2.815000010000000e+00 4.683866667000000e+00 0 0 0 142 2 4 9.200000000000000e-01 -3.250431487000000e+00 -1.000000000000000e-08 4.683866667000000e+00 0 0 0 143 2 4 9.200000000000000e-01 -8.125699760000000e-01 -1.407500010000000e+00 4.683866667000000e+00 0 0 0 144 2 4 9.200000000000000e-01 -8.125699760000000e-01 1.407499990000000e+00 4.683866667000000e+00 0 0 0 145 2 2 -8.000000000000000e-01 -9.751395495000001e+00 -2.815000010000000e+00 3.657631480000000e+00 0 0 0 146 2 2 -8.000000000000000e-01 -9.751395495000001e+00 -1.000000000000000e-08 3.657631480000000e+00 0 0 0 147 2 3 -8.000000000000000e-01 -8.938774991000001e+00 -1.407500010000000e+00 5.710101853000000e+00 0 0 0 148 2 3 -8.000000000000000e-01 -8.938774991000001e+00 1.407499990000000e+00 5.710101853000000e+00 0 0 0 149 2 2 -8.000000000000000e-01 -7.313533983000000e+00 -1.407500010000000e+00 3.657631480000000e+00 0 0 0 150 2 2 -8.000000000000000e-01 -7.313533983000000e+00 1.407499990000000e+00 3.657631480000000e+00 0 0 0 151 2 3 -8.000000000000000e-01 -6.500913480000000e+00 -2.815000010000000e+00 5.710101853000000e+00 0 0 0 152 2 3 -8.000000000000000e-01 -6.500913480000000e+00 -1.000000000000000e-08 5.710101853000000e+00 0 0 0 153 2 2 -8.000000000000000e-01 -4.875672495000000e+00 -2.815000010000000e+00 3.657631480000000e+00 0 0 0 154 2 2 -8.000000000000000e-01 -4.875672495000000e+00 -1.000000000000000e-08 3.657631480000000e+00 0 0 0 155 2 3 -8.000000000000000e-01 -4.063051991000000e+00 -1.407500010000000e+00 5.710101853000000e+00 0 0 0 156 2 3 -8.000000000000000e-01 -4.063051991000000e+00 1.407499990000000e+00 5.710101853000000e+00 0 0 0 157 2 2 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