# Conversion from xsd to LAMMPS input for reaxff simulation 256 atoms 1 atom types # 1 Al 0.0000000 16.1980000 xlo xhi 0.0000000 16.1980000 ylo yhi 0.0000000 16.1980000 zlo zhi 0.0000000 0.0000000 0.0000000 xy xz yz Masses 1 26.9820004 Atoms 1 1 0.0 -0.0000000 0.0000000 0.0000000 2 1 0.0 -0.0000000 2.0247500 2.0247500 3 1 0.0 2.0247500 0.0000000 2.0247500 4 1 0.0 2.0247500 2.0247500 0.0000000 5 1 0.0 4.0495000 0.0000000 0.0000000 6 1 0.0 4.0495000 2.0247500 2.0247500 7 1 0.0 6.0742500 0.0000000 2.0247500 8 1 0.0 6.0742500 2.0247500 0.0000000 9 1 0.0 8.0990000 0.0000000 0.0000000 10 1 0.0 8.0990000 2.0247500 2.0247500 11 1 0.0 10.1237500 0.0000000 2.0247500 12 1 0.0 10.1237500 2.0247500 0.0000000 13 1 0.0 12.1485000 0.0000000 0.0000000 14 1 0.0 12.1485000 2.0247500 2.0247500 15 1 0.0 14.1732500 0.0000000 2.0247500 16 1 0.0 14.1732500 2.0247500 0.0000000 17 1 0.0 -0.0000000 4.0495000 0.0000000 18 1 0.0 -0.0000000 6.0742500 2.0247500 19 1 0.0 2.0247500 4.0495000 2.0247500 20 1 0.0 2.0247500 6.0742500 0.0000000 21 1 0.0 4.0495000 4.0495000 0.0000000 22 1 0.0 4.0495000 6.0742500 2.0247500 23 1 0.0 6.0742500 4.0495000 2.0247500 24 1 0.0 6.0742500 6.0742500 0.0000000 25 1 0.0 8.0990000 4.0495000 0.0000000 26 1 0.0 8.0990000 6.0742500 2.0247500 27 1 0.0 10.1237500 4.0495000 2.0247500 28 1 0.0 10.1237500 6.0742500 0.0000000 29 1 0.0 12.1485000 4.0495000 0.0000000 30 1 0.0 12.1485000 6.0742500 2.0247500 31 1 0.0 14.1732500 4.0495000 2.0247500 32 1 0.0 14.1732500 6.0742500 0.0000000 33 1 0.0 -0.0000000 8.0990000 0.0000000 34 1 0.0 -0.0000000 10.1237500 2.0247500 35 1 0.0 2.0247500 8.0990000 2.0247500 36 1 0.0 2.0247500 10.1237500 0.0000000 37 1 0.0 4.0495000 8.0990000 0.0000000 38 1 0.0 4.0495000 10.1237500 2.0247500 39 1 0.0 6.0742500 8.0990000 2.0247500 40 1 0.0 6.0742500 10.1237500 0.0000000 41 1 0.0 8.0990000 8.0990000 0.0000000 42 1 0.0 8.0990000 10.1237500 2.0247500 43 1 0.0 10.1237500 8.0990000 2.0247500 44 1 0.0 10.1237500 10.1237500 0.0000000 45 1 0.0 12.1485000 8.0990000 0.0000000 46 1 0.0 12.1485000 10.1237500 2.0247500 47 1 0.0 14.1732500 8.0990000 2.0247500 48 1 0.0 14.1732500 10.1237500 0.0000000 49 1 0.0 -0.0000000 12.1485000 0.0000000 50 1 0.0 -0.0000000 14.1732500 2.0247500 51 1 0.0 2.0247500 12.1485000 2.0247500 52 1 0.0 2.0247500 14.1732500 0.0000000 53 1 0.0 4.0495000 12.1485000 0.0000000 54 1 0.0 4.0495000 14.1732500 2.0247500 55 1 0.0 6.0742500 12.1485000 2.0247500 56 1 0.0 6.0742500 14.1732500 0.0000000 57 1 0.0 8.0990000 12.1485000 0.0000000 58 1 0.0 8.0990000 14.1732500 2.0247500 59 1 0.0 10.1237500 12.1485000 2.0247500 60 1 0.0 10.1237500 14.1732500 0.0000000 61 1 0.0 12.1485000 12.1485000 0.0000000 62 1 0.0 12.1485000 14.1732500 2.0247500 63 1 0.0 14.1732500 12.1485000 2.0247500 64 1 0.0 14.1732500 14.1732500 0.0000000 65 1 0.0 -0.0000000 0.0000000 4.0495000 66 1 0.0 -0.0000000 2.0247500 6.0742500 67 1 0.0 2.0247500 0.0000000 6.0742500 68 1 0.0 2.0247500 2.0247500 4.0495000 69 1 0.0 4.0495000 0.0000000 4.0495000 70 1 0.0 4.0495000 2.0247500 6.0742500 71 1 0.0 6.0742500 0.0000000 6.0742500 72 1 0.0 6.0742500 2.0247500 4.0495000 73 1 0.0 8.0990000 0.0000000 4.0495000 74 1 0.0 8.0990000 2.0247500 6.0742500 75 1 0.0 10.1237500 0.0000000 6.0742500 76 1 0.0 10.1237500 2.0247500 4.0495000 77 1 0.0 12.1485000 0.0000000 4.0495000 78 1 0.0 12.1485000 2.0247500 6.0742500 79 1 0.0 14.1732500 0.0000000 6.0742500 80 1 0.0 14.1732500 2.0247500 4.0495000 81 1 0.0 -0.0000000 4.0495000 4.0495000 82 1 0.0 -0.0000000 6.0742500 6.0742500 83 1 0.0 2.0247500 4.0495000 6.0742500 84 1 0.0 2.0247500 6.0742500 4.0495000 85 1 0.0 4.0495000 4.0495000 4.0495000 86 1 0.0 4.0495000 6.0742500 6.0742500 87 1 0.0 6.0742500 4.0495000 6.0742500 88 1 0.0 6.0742500 6.0742500 4.0495000 89 1 0.0 8.0990000 4.0495000 4.0495000 90 1 0.0 8.0990000 6.0742500 6.0742500 91 1 0.0 10.1237500 4.0495000 6.0742500 92 1 0.0 10.1237500 6.0742500 4.0495000 93 1 0.0 12.1485000 4.0495000 4.0495000 94 1 0.0 12.1485000 6.0742500 6.0742500 95 1 0.0 14.1732500 4.0495000 6.0742500 96 1 0.0 14.1732500 6.0742500 4.0495000 97 1 0.0 -0.0000000 8.0990000 4.0495000 98 1 0.0 -0.0000000 10.1237500 6.0742500 99 1 0.0 2.0247500 8.0990000 6.0742500 100 1 0.0 2.0247500 10.1237500 4.0495000 101 1 0.0 4.0495000 8.0990000 4.0495000 102 1 0.0 4.0495000 10.1237500 6.0742500 103 1 0.0 6.0742500 8.0990000 6.0742500 104 1 0.0 6.0742500 10.1237500 4.0495000 105 1 0.0 8.0990000 8.0990000 4.0495000 106 1 0.0 8.0990000 10.1237500 6.0742500 107 1 0.0 10.1237500 8.0990000 6.0742500 108 1 0.0 10.1237500 10.1237500 4.0495000 109 1 0.0 12.1485000 8.0990000 4.0495000 110 1 0.0 12.1485000 10.1237500 6.0742500 111 1 0.0 14.1732500 8.0990000 6.0742500 112 1 0.0 14.1732500 10.1237500 4.0495000 113 1 0.0 -0.0000000 12.1485000 4.0495000 114 1 0.0 -0.0000000 14.1732500 6.0742500 115 1 0.0 2.0247500 12.1485000 6.0742500 116 1 0.0 2.0247500 14.1732500 4.0495000 117 1 0.0 4.0495000 12.1485000 4.0495000 118 1 0.0 4.0495000 14.1732500 6.0742500 119 1 0.0 6.0742500 12.1485000 6.0742500 120 1 0.0 6.0742500 14.1732500 4.0495000 121 1 0.0 8.0990000 12.1485000 4.0495000 122 1 0.0 8.0990000 14.1732500 6.0742500 123 1 0.0 10.1237500 12.1485000 6.0742500 124 1 0.0 10.1237500 14.1732500 4.0495000 125 1 0.0 12.1485000 12.1485000 4.0495000 126 1 0.0 12.1485000 14.1732500 6.0742500 127 1 0.0 14.1732500 12.1485000 6.0742500 128 1 0.0 14.1732500 14.1732500 4.0495000 129 1 0.0 -0.0000000 0.0000000 8.0990000 130 1 0.0 -0.0000000 2.0247500 10.1237500 131 1 0.0 2.0247500 0.0000000 10.1237500 132 1 0.0 2.0247500 2.0247500 8.0990000 133 1 0.0 4.0495000 0.0000000 8.0990000 134 1 0.0 4.0495000 2.0247500 10.1237500 135 1 0.0 6.0742500 0.0000000 10.1237500 136 1 0.0 6.0742500 2.0247500 8.0990000 137 1 0.0 8.0990000 0.0000000 8.0990000 138 1 0.0 8.0990000 2.0247500 10.1237500 139 1 0.0 10.1237500 0.0000000 10.1237500 140 1 0.0 10.1237500 2.0247500 8.0990000 141 1 0.0 12.1485000 0.0000000 8.0990000 142 1 0.0 12.1485000 2.0247500 10.1237500 143 1 0.0 14.1732500 0.0000000 10.1237500 144 1 0.0 14.1732500 2.0247500 8.0990000 145 1 0.0 -0.0000000 4.0495000 8.0990000 146 1 0.0 -0.0000000 6.0742500 10.1237500 147 1 0.0 2.0247500 4.0495000 10.1237500 148 1 0.0 2.0247500 6.0742500 8.0990000 149 1 0.0 4.0495000 4.0495000 8.0990000 150 1 0.0 4.0495000 6.0742500 10.1237500 151 1 0.0 6.0742500 4.0495000 10.1237500 152 1 0.0 6.0742500 6.0742500 8.0990000 153 1 0.0 8.0990000 4.0495000 8.0990000 154 1 0.0 8.0990000 6.0742500 10.1237500 155 1 0.0 10.1237500 4.0495000 10.1237500 156 1 0.0 10.1237500 6.0742500 8.0990000 157 1 0.0 12.1485000 4.0495000 8.0990000 158 1 0.0 12.1485000 6.0742500 10.1237500 159 1 0.0 14.1732500 4.0495000 10.1237500 160 1 0.0 14.1732500 6.0742500 8.0990000 161 1 0.0 -0.0000000 8.0990000 8.0990000 162 1 0.0 -0.0000000 10.1237500 10.1237500 163 1 0.0 2.0247500 8.0990000 10.1237500 164 1 0.0 2.0247500 10.1237500 8.0990000 165 1 0.0 4.0495000 8.0990000 8.0990000 166 1 0.0 4.0495000 10.1237500 10.1237500 167 1 0.0 6.0742500 8.0990000 10.1237500 168 1 0.0 6.0742500 10.1237500 8.0990000 169 1 0.0 8.0990000 8.0990000 8.0990000 170 1 0.0 8.0990000 10.1237500 10.1237500 171 1 0.0 10.1237500 8.0990000 10.1237500 172 1 0.0 10.1237500 10.1237500 8.0990000 173 1 0.0 12.1485000 8.0990000 8.0990000 174 1 0.0 12.1485000 10.1237500 10.1237500 175 1 0.0 14.1732500 8.0990000 10.1237500 176 1 0.0 14.1732500 10.1237500 8.0990000 177 1 0.0 -0.0000000 12.1485000 8.0990000 178 1 0.0 -0.0000000 14.1732500 10.1237500 179 1 0.0 2.0247500 12.1485000 10.1237500 180 1 0.0 2.0247500 14.1732500 8.0990000 181 1 0.0 4.0495000 12.1485000 8.0990000 182 1 0.0 4.0495000 14.1732500 10.1237500 183 1 0.0 6.0742500 12.1485000 10.1237500 184 1 0.0 6.0742500 14.1732500 8.0990000 185 1 0.0 8.0990000 12.1485000 8.0990000 186 1 0.0 8.0990000 14.1732500 10.1237500 187 1 0.0 10.1237500 12.1485000 10.1237500 188 1 0.0 10.1237500 14.1732500 8.0990000 189 1 0.0 12.1485000 12.1485000 8.0990000 190 1 0.0 12.1485000 14.1732500 10.1237500 191 1 0.0 14.1732500 12.1485000 10.1237500 192 1 0.0 14.1732500 14.1732500 8.0990000 193 1 0.0 -0.0000000 0.0000000 12.1485000 194 1 0.0 -0.0000000 2.0247500 14.1732500 195 1 0.0 2.0247500 0.0000000 14.1732500 196 1 0.0 2.0247500 2.0247500 12.1485000 197 1 0.0 4.0495000 0.0000000 12.1485000 198 1 0.0 4.0495000 2.0247500 14.1732500 199 1 0.0 6.0742500 0.0000000 14.1732500 200 1 0.0 6.0742500 2.0247500 12.1485000 201 1 0.0 8.0990000 0.0000000 12.1485000 202 1 0.0 8.0990000 2.0247500 14.1732500 203 1 0.0 10.1237500 0.0000000 14.1732500 204 1 0.0 10.1237500 2.0247500 12.1485000 205 1 0.0 12.1485000 0.0000000 12.1485000 206 1 0.0 12.1485000 2.0247500 14.1732500 207 1 0.0 14.1732500 0.0000000 14.1732500 208 1 0.0 14.1732500 2.0247500 12.1485000 209 1 0.0 -0.0000000 4.0495000 12.1485000 210 1 0.0 -0.0000000 6.0742500 14.1732500 211 1 0.0 2.0247500 4.0495000 14.1732500 212 1 0.0 2.0247500 6.0742500 12.1485000 213 1 0.0 4.0495000 4.0495000 12.1485000 214 1 0.0 4.0495000 6.0742500 14.1732500 215 1 0.0 6.0742500 4.0495000 14.1732500 216 1 0.0 6.0742500 6.0742500 12.1485000 217 1 0.0 8.0990000 4.0495000 12.1485000 218 1 0.0 8.0990000 6.0742500 14.1732500 219 1 0.0 10.1237500 4.0495000 14.1732500 220 1 0.0 10.1237500 6.0742500 12.1485000 221 1 0.0 12.1485000 4.0495000 12.1485000 222 1 0.0 12.1485000 6.0742500 14.1732500 223 1 0.0 14.1732500 4.0495000 14.1732500 224 1 0.0 14.1732500 6.0742500 12.1485000 225 1 0.0 -0.0000000 8.0990000 12.1485000 226 1 0.0 -0.0000000 10.1237500 14.1732500 227 1 0.0 2.0247500 8.0990000 14.1732500 228 1 0.0 2.0247500 10.1237500 12.1485000 229 1 0.0 4.0495000 8.0990000 12.1485000 230 1 0.0 4.0495000 10.1237500 14.1732500 231 1 0.0 6.0742500 8.0990000 14.1732500 232 1 0.0 6.0742500 10.1237500 12.1485000 233 1 0.0 8.0990000 8.0990000 12.1485000 234 1 0.0 8.0990000 10.1237500 14.1732500 235 1 0.0 10.1237500 8.0990000 14.1732500 236 1 0.0 10.1237500 10.1237500 12.1485000 237 1 0.0 12.1485000 8.0990000 12.1485000 238 1 0.0 12.1485000 10.1237500 14.1732500 239 1 0.0 14.1732500 8.0990000 14.1732500 240 1 0.0 14.1732500 10.1237500 12.1485000 241 1 0.0 -0.0000000 12.1485000 12.1485000 242 1 0.0 -0.0000000 14.1732500 14.1732500 243 1 0.0 2.0247500 12.1485000 14.1732500 244 1 0.0 2.0247500 14.1732500 12.1485000 245 1 0.0 4.0495000 12.1485000 12.1485000 246 1 0.0 4.0495000 14.1732500 14.1732500 247 1 0.0 6.0742500 12.1485000 14.1732500 248 1 0.0 6.0742500 14.1732500 12.1485000 249 1 0.0 8.0990000 12.1485000 12.1485000 250 1 0.0 8.0990000 14.1732500 14.1732500 251 1 0.0 10.1237500 12.1485000 14.1732500 252 1 0.0 10.1237500 14.1732500 12.1485000 253 1 0.0 12.1485000 12.1485000 12.1485000 254 1 0.0 12.1485000 14.1732500 14.1732500 255 1 0.0 14.1732500 12.1485000 14.1732500 256 1 0.0 14.1732500 14.1732500 12.1485000