element(s): ['B', 'C'] AFLOW prototype label: AB5_aP12_2_i_5i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4531', '1.0017516', '1.0014372', '119.8919', '79.8361', '80.7955', '0.19017189', '0.2678569', '0.60504613', '0.68537865', '0.11420008', '0.78317256', '0.31631654', '0.22861799', '0.90406041', '0.79897934', '0.39890592', '0.73106635', '0.68341965', '0.42450048', '0.43968609', '0.18835522', '0.93667238', '0.9360048'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.19017189 0.2678569 0.60504613] [0.68537865 0.11420008 0.78317256] [0.31631654 0.22861799 0.90406041] [0.79897934 0.39890592 0.73106635] [0.68341965 0.42450048 0.43968609] [0.18835522 0.93667238 0.9360048 ]] spacegroup = 2 cell = [[4.4531, 0, 0], [0.71355983932526, 4.4034601355868, 0], [0.78694387980819, -2.3789703783418, 3.6889510052324]] ========================================= Step Time Energy fmax BFGS: 0 15:48:42 -96.109866 7.346981 BFGS: 1 15:48:42 -94.916530 7.741636 BFGS: 2 15:48:43 -96.234010 6.813446 BFGS: 3 15:48:43 -94.613162 10.066863 BFGS: 4 15:48:44 -95.846039 6.468363 BFGS: 5 15:48:45 -95.129691 9.306930 BFGS: 6 15:48:45 -96.703341 2.356953 BFGS: 7 15:48:46 -96.047806 7.794037 BFGS: 8 15:48:46 -96.522407 6.874819 BFGS: 9 15:48:47 -95.091970 8.051266 BFGS: 10 15:48:47 -96.450955 5.731896 BFGS: 11 15:48:48 -95.047873 9.027196 BFGS: 12 15:48:48 -96.381578 5.625067 BFGS: 13 15:48:49 -95.119682 9.191090 BFGS: 14 15:48:50 -95.937047 6.863859 BFGS: 15 15:48:50 -95.299970 8.866643 BFGS: 16 15:48:51 -96.744633 4.320372 BFGS: 17 15:48:51 -95.632929 11.558078 BFGS: 18 15:48:52 -96.527809 4.856420 BFGS: 19 15:48:53 -95.755642 7.933001 BFGS: 20 15:48:53 -96.887132 4.828437 BFGS: 21 15:48:54 -96.079753 7.026582 BFGS: 22 15:48:54 -96.911307 3.270311 BFGS: 23 15:48:55 -96.960990 5.126642 BFGS: 24 15:48:56 -96.889350 5.060902 BFGS: 25 15:48:56 -97.009268 3.357680 BFGS: 26 15:48:57 -97.036449 3.420571 BFGS: 27 15:48:57 -97.082627 1.012555 BFGS: 28 15:48:58 -97.091451 0.819796 BFGS: 29 15:48:59 -97.096248 0.615998 BFGS: 30 15:48:59 -97.098515 0.465791 BFGS: 31 15:49:00 -97.099942 0.213813 BFGS: 32 15:49:00 -97.100810 0.181513 BFGS: 33 15:49:01 -97.101573 0.166746 BFGS: 34 15:49:02 -97.102411 0.154304 BFGS: 35 15:49:02 -97.103646 0.196901 BFGS: 36 15:49:03 -97.104512 0.184442 BFGS: 37 15:49:03 -97.105042 0.062177 BFGS: 38 15:49:04 -97.105224 0.036172 BFGS: 39 15:49:04 -97.105297 0.041390 BFGS: 40 15:49:05 -97.105330 0.020643 BFGS: 41 15:49:06 -97.105349 0.012861 BFGS: 42 15:49:06 -97.105361 0.013649 BFGS: 43 15:49:07 -97.105368 0.009015 BFGS: 44 15:49:07 -97.105371 0.003707 BFGS: 45 15:49:08 -97.105373 0.003752 BFGS: 46 15:49:08 -97.105376 0.007622 BFGS: 47 15:49:09 -97.105378 0.007980 BFGS: 48 15:49:09 -97.105380 0.004618 BFGS: 49 15:49:10 -97.105380 0.003164 BFGS: 50 15:49:11 -97.105379 0.005128 BFGS: 51 15:49:11 -97.105377 0.005489 BFGS: 52 15:49:12 -97.105376 0.002682 BFGS: 53 15:49:12 -97.105376 0.001177 BFGS: 54 15:49:13 -97.105376 0.001396 BFGS: 55 15:49:13 -97.105377 0.002330 BFGS: 56 15:49:14 -97.105377 0.002178 BFGS: 57 15:49:14 -97.105378 0.001597 BFGS: 58 15:49:15 -97.105378 0.001214 BFGS: 59 15:49:15 -97.105378 0.001779 BFGS: 60 15:49:16 -97.105378 0.001611 BFGS: 61 15:49:16 -97.105378 0.000792 BFGS: 62 15:49:17 -97.105378 0.000287 BFGS: 63 15:49:18 -97.105378 0.000390 BFGS: 64 15:49:18 -97.105378 0.000287 BFGS: 65 15:49:19 -97.105378 0.000105 BFGS: 66 15:49:19 -97.105378 0.000055 BFGS: 67 15:49:20 -97.105378 0.000052 BFGS: 68 15:49:20 -97.105378 0.000037 BFGS: 69 15:49:21 -97.105378 0.000029 BFGS: 70 15:49:21 -97.105378 0.000080 BFGS: 71 15:49:22 -97.105378 0.000133 BFGS: 72 15:49:22 -97.105378 0.000142 BFGS: 73 15:49:23 -97.105378 0.000085 BFGS: 74 15:49:23 -97.105378 0.000024 BFGS: 75 15:49:24 -97.105378 0.000010 BFGS: 76 15:49:24 -97.105378 0.000005 BFGS: 77 15:49:25 -97.105378 0.000001 BFGS: 78 15:49:26 -97.105378 0.000001 BFGS: 79 15:49:26 -97.105378 0.000001 BFGS: 80 15:49:27 -97.105378 0.000001 BFGS: 81 15:49:27 -97.105378 0.000001 BFGS: 82 15:49:28 -97.105378 0.000001 BFGS: 83 15:49:28 -97.105378 0.000001 BFGS: 84 15:49:29 -97.105378 0.000001 BFGS: 85 15:49:30 -97.105378 0.000001 BFGS: 86 15:49:30 -97.105378 0.000001 BFGS: 87 15:49:31 -97.105378 0.000001 BFGS: 88 15:49:31 -97.105378 0.000001 BFGS: 89 15:49:32 -97.105378 0.000001 BFGS: 90 15:49:32 -97.105378 0.000001 BFGS: 91 15:49:33 -97.105378 0.000001 BFGS: 92 15:49:33 -97.105378 0.000001 BFGS: 93 15:49:34 -97.105378 0.000001 BFGS: 94 15:49:34 -97.105378 0.000001 BFGS: 95 15:49:35 -97.105378 0.000001 BFGS: 96 15:49:35 -97.105378 0.000001 BFGS: 97 15:49:36 -97.105378 0.000001 BFGS: 98 15:49:36 -97.105378 0.000001 BFGS: 99 15:49:37 -97.105378 0.000001 BFGS: 100 15:49:38 -97.105378 0.000001 BFGS: 101 15:49:38 -97.105378 0.000001 BFGS: 102 15:49:39 -97.105378 0.000001 BFGS: 103 15:49:39 -97.105378 0.000001 BFGS: 104 15:49:40 -97.105378 0.000001 BFGS: 105 15:49:40 -97.105378 0.000001 BFGS: 106 15:49:41 -97.105378 0.000001 BFGS: 107 15:49:41 -97.105378 0.000000 BFGS: 108 15:49:42 -97.105378 0.000000 BFGS: 109 15:49:42 -97.105378 0.000000 BFGS: 110 15:49:43 -97.105378 0.000000 BFGS: 111 15:49:43 -97.105378 0.000000 BFGS: 112 15:49:44 -97.105378 0.000000 BFGS: 113 15:49:44 -97.105378 0.000000 BFGS: 114 15:49:45 -97.105378 0.000000 BFGS: 115 15:49:46 -97.105378 0.000000 BFGS: 116 15:49:46 -97.105378 0.000000 BFGS: 117 15:49:47 -97.105378 0.000000 BFGS: 118 15:49:47 -97.105378 0.000000 BFGS: 119 15:49:48 -97.105378 0.000000 BFGS: 120 15:49:48 -97.105378 0.000000 BFGS: 121 15:49:49 -97.105378 0.000000 BFGS: 122 15:49:49 -97.105378 0.000000 BFGS: 123 15:49:50 -97.105378 0.000000 BFGS: 124 15:49:50 -97.105378 0.000000 BFGS: 125 15:49:51 -97.105378 0.000000 BFGS: 126 15:49:51 -97.105378 0.000000 BFGS: 127 15:49:52 -97.105378 0.000000 BFGS: 128 15:49:53 -97.105378 0.000000 BFGS: 129 15:49:53 -97.105378 0.000000 BFGS: 130 15:49:54 -97.105378 0.000000 BFGS: 131 15:49:54 -97.105378 0.000000 BFGS: 132 15:49:55 -97.105378 0.000000 BFGS: 133 15:49:55 -97.105378 0.000000 BFGS: 134 15:49:56 -97.105378 0.000000 BFGS: 135 15:49:56 -97.105378 0.000000 BFGS: 136 15:49:57 -97.105378 0.000000 BFGS: 137 15:49:58 -97.105378 0.000000 BFGS: 138 15:49:58 -97.105378 0.000000 BFGS: 139 15:49:59 -97.105378 0.000000 BFGS: 140 15:49:59 -97.105378 0.000000 BFGS: 141 15:50:00 -97.105378 0.000000 BFGS: 142 15:50:00 -97.105378 0.000000 BFGS: 143 15:50:01 -97.105378 0.000000 BFGS: 144 15:50:01 -97.105378 0.000000 BFGS: 145 15:50:02 -97.105378 0.000000 BFGS: 146 15:50:02 -97.105378 0.000000 BFGS: 147 15:50:03 -97.105378 0.000000 BFGS: 148 15:50:04 -97.105378 0.000000 BFGS: 149 15:50:04 -97.105378 0.000000 BFGS: 150 15:50:05 -97.105378 0.000000 BFGS: 151 15:50:05 -97.105378 0.000000 BFGS: 152 15:50:06 -97.105378 0.000000 BFGS: 153 15:50:06 -97.105378 0.000000 BFGS: 154 15:50:07 -97.105378 0.000000 BFGS: 155 15:50:07 -97.105378 0.000000 BFGS: 156 15:50:08 -97.105378 0.000000 BFGS: 157 15:50:08 -97.105378 0.000000 BFGS: 158 15:50:09 -97.105378 0.000000 BFGS: 159 15:50:09 -97.105378 0.000000 BFGS: 160 15:50:10 -97.105378 0.000000 BFGS: 161 15:50:10 -97.105378 0.000000 BFGS: 162 15:50:11 -97.105378 0.000000 BFGS: 163 15:50:11 -97.105378 0.000000 BFGS: 164 15:50:12 -97.105378 0.000000 BFGS: 165 15:50:13 -97.105378 0.000000 BFGS: 166 15:50:13 -97.105378 0.000000 BFGS: 167 15:50:14 -97.105378 0.000000 BFGS: 168 15:50:14 -97.105378 0.000000 BFGS: 169 15:50:15 -97.105378 0.000000 BFGS: 170 15:50:16 -97.105378 0.000000 BFGS: 171 15:50:16 -97.105378 0.000000 BFGS: 172 15:50:17 -97.105378 0.000000 BFGS: 173 15:50:17 -97.105378 0.000000 BFGS: 174 15:50:18 -97.105378 0.000000 BFGS: 175 15:50:18 -97.105378 0.000000 BFGS: 176 15:50:19 -97.105378 0.000000 BFGS: 177 15:50:20 -97.105378 0.000000 BFGS: 178 15:50:20 -97.105378 0.000000 BFGS: 179 15:50:21 -97.105378 0.000000 BFGS: 180 15:50:21 -97.105378 0.000000 BFGS: 181 15:50:22 -97.105378 0.000000 BFGS: 182 15:50:22 -97.105378 0.000000 BFGS: 183 15:50:23 -97.105378 0.000000 BFGS: 184 15:50:23 -97.105378 0.000000 BFGS: 185 15:50:24 -97.105378 0.000000 BFGS: 186 15:50:24 -97.105378 0.000000 BFGS: 187 15:50:25 -97.105378 0.000000 BFGS: 188 15:50:26 -97.105378 0.000000 BFGS: 189 15:50:26 -97.105378 0.000000 BFGS: 190 15:50:27 -97.105378 0.000000 BFGS: 191 15:50:27 -97.105378 0.000000 BFGS: 192 15:50:28 -97.105378 0.000000 BFGS: 193 15:50:28 -97.105378 0.000000 BFGS: 194 15:50:29 -97.105378 0.000000 BFGS: 195 15:50:29 -97.105378 0.000000 BFGS: 196 15:50:30 -97.105378 0.000000 BFGS: 197 15:50:30 -97.105378 0.000000 BFGS: 198 15:50:31 -97.105378 0.000000 BFGS: 199 15:50:31 -97.105378 0.000000 BFGS: 200 15:50:32 -97.105378 0.000000 BFGS: 201 15:50:32 -97.105378 0.000000 BFGS: 202 15:50:33 -97.105378 0.000000 BFGS: 203 15:50:33 -97.105378 0.000000 BFGS: 204 15:50:34 -97.105378 0.000000 BFGS: 205 15:50:34 -97.105378 0.000000 BFGS: 206 15:50:35 -97.105378 0.000000 BFGS: 207 15:50:36 -97.105378 0.000000 BFGS: 208 15:50:36 -97.105378 0.000000 BFGS: 209 15:50:37 -97.105378 0.000000 BFGS: 210 15:50:37 -97.105378 0.000000 BFGS: 211 15:50:38 -97.105378 0.000000 BFGS: 212 15:50:38 -97.105378 0.000000 BFGS: 213 15:50:39 -97.105378 0.000000 BFGS: 214 15:50:39 -97.105378 0.000000 BFGS: 215 15:50:40 -97.105378 0.000000 BFGS: 216 15:50:41 -97.105378 0.000000 BFGS: 217 15:50:41 -97.105378 0.000000 BFGS: 218 15:50:42 -97.105378 0.000000 BFGS: 219 15:50:42 -97.105378 0.000000 BFGS: 220 15:50:43 -97.105378 0.000000 BFGS: 221 15:50:43 -97.105378 0.000000 BFGS: 222 15:50:44 -97.105378 0.000000 BFGS: 223 15:50:45 -97.105378 0.000000 BFGS: 224 15:50:45 -97.105378 0.000000 BFGS: 225 15:50:46 -97.105378 0.000000 BFGS: 226 15:50:46 -97.105378 0.000000 BFGS: 227 15:50:47 -97.105378 0.000000 BFGS: 228 15:50:47 -97.105378 0.000000 BFGS: 229 15:50:48 -97.105378 0.000000 BFGS: 230 15:50:48 -97.105378 0.000000 BFGS: 231 15:50:49 -97.105378 0.000000 BFGS: 232 15:50:49 -97.105378 0.000000 BFGS: 233 15:50:50 -97.105378 0.000000 BFGS: 234 15:50:50 -97.105378 0.000000 BFGS: 235 15:50:51 -97.105378 0.000000 BFGS: 236 15:50:51 -97.105378 0.000000 BFGS: 237 15:50:52 -97.105378 0.000000 BFGS: 238 15:50:52 -97.105378 0.000000 BFGS: 239 15:50:53 -97.105378 0.000000 BFGS: 240 15:50:54 -97.105378 0.000000 BFGS: 241 15:50:54 -97.105378 0.000000 BFGS: 242 15:50:55 -97.105378 0.000000 BFGS: 243 15:50:55 -97.105378 0.000000 BFGS: 244 15:50:56 -97.105378 0.000000 BFGS: 245 15:50:56 -97.105378 0.000000 BFGS: 246 15:50:57 -97.105378 0.000000 BFGS: 247 15:50:58 -97.105378 0.000000 BFGS: 248 15:50:58 -97.105378 0.000000 BFGS: 249 15:50:59 -97.105378 0.000000 BFGS: 250 15:50:59 -97.105378 0.000000 BFGS: 251 15:51:00 -97.105378 0.000000 BFGS: 252 15:51:01 -97.105378 0.000000 BFGS: 253 15:51:01 -97.105378 0.000000 BFGS: 254 15:51:02 -97.105378 0.000000 BFGS: 255 15:51:02 -97.105378 0.000000 BFGS: 256 15:51:03 -97.105378 0.000000 BFGS: 257 15:51:03 -97.105378 0.000000 BFGS: 258 15:51:04 -97.105378 0.000000 BFGS: 259 15:51:04 -97.105378 0.000000 BFGS: 260 15:51:05 -97.105378 0.000000 BFGS: 261 15:51:05 -97.105378 0.000000 BFGS: 262 15:51:06 -97.105378 0.000000 BFGS: 263 15:51:06 -97.105378 0.000000 BFGS: 264 15:51:07 -97.105378 0.000000 BFGS: 265 15:51:08 -97.105378 0.000000 BFGS: 266 15:51:08 -97.105378 0.000000 BFGS: 267 15:51:09 -97.105378 0.000000 BFGS: 268 15:51:09 -97.105378 0.000000 BFGS: 269 15:51:10 -97.105378 0.000000 BFGS: 270 15:51:10 -97.105378 0.000000 BFGS: 271 15:51:11 -97.105378 0.000000 BFGS: 272 15:51:11 -97.105378 0.000000 BFGS: 273 15:51:12 -97.105378 0.000000 BFGS: 274 15:51:12 -97.105378 0.000000 BFGS: 275 15:51:13 -97.105378 0.000000 BFGS: 276 15:51:13 -97.105378 0.000000 BFGS: 277 15:51:14 -97.105378 0.000000 BFGS: 278 15:51:14 -97.105378 0.000000 BFGS: 279 15:51:15 -97.105378 0.000000 BFGS: 280 15:51:15 -97.105378 0.000000 BFGS: 281 15:51:16 -97.105378 0.000000 BFGS: 282 15:51:16 -97.105378 0.000000 BFGS: 283 15:51:17 -97.105378 0.000000 BFGS: 284 15:51:17 -97.105378 0.000000 BFGS: 285 15:51:18 -97.105378 0.000000 BFGS: 286 15:51:19 -97.105378 0.000000 BFGS: 287 15:51:19 -97.105378 0.000000 BFGS: 288 15:51:20 -97.105378 0.000000 BFGS: 289 15:51:20 -97.105378 0.000000 BFGS: 290 15:51:21 -97.105378 0.000000 BFGS: 291 15:51:21 -97.105378 0.000000 BFGS: 292 15:51:22 -97.105378 0.000000 BFGS: 293 15:51:22 -97.105378 0.000000 BFGS: 294 15:51:23 -97.105378 0.000000 BFGS: 295 15:51:24 -97.105378 0.000000 BFGS: 296 15:51:24 -97.105378 0.000000 BFGS: 297 15:51:25 -97.105378 0.000000 BFGS: 298 15:51:25 -97.105378 0.000000 BFGS: 299 15:51:26 -97.105378 0.000000 BFGS: 300 15:51:26 -97.105378 0.000000 BFGS: 301 15:51:27 -97.105378 0.000000 BFGS: 302 15:51:27 -97.105378 0.000000 BFGS: 303 15:51:28 -97.105378 0.000000 BFGS: 304 15:51:28 -97.105378 0.000000 BFGS: 305 15:51:29 -97.105378 0.000000 BFGS: 306 15:51:29 -97.105378 0.000000 BFGS: 307 15:51:30 -97.105378 0.000000 BFGS: 308 15:51:30 -97.105378 0.000000 BFGS: 309 15:51:31 -97.105378 0.000000 BFGS: 310 15:51:31 -97.105378 0.000000 Minimization converged after 310 steps. Maximum force component: 6.132106236113022e-09 eV/Angstrom Maximum stress component: 3.3724943864452807e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.20271162 0.24235216 0.5732668 ] [0.79728838 0.75764784 0.4267332 ] [0.67895546 0.12033391 0.79037201] [0.32104454 0.87966609 0.20962799] [0.313695 0.23407398 0.91827251] [0.686305 0.76592602 0.08172749] [0.79523926 0.39774031 0.73041907] [0.20476074 0.60225969 0.26958093] [0.67620518 0.42050446 0.44353254] [0.32379482 0.57949554 0.55646746] [0.19158895 0.9406719 0.93436778] [0.80841105 0.0593281 0.06563222]] cellpar = Cell([[4.498832519619232, 0.0011295860492969284, -0.001699497904260047], [0.7220036171733687, 4.437687085503146, -0.028807269697383345], [0.793009679630221, -2.4210905930267836, 3.7004483609513166]]) forces = [[ 2.78879375e-10 1.03461593e-09 -1.72635229e-09] [-2.78879375e-10 -1.03461593e-09 1.72635229e-09] [ 9.36309546e-10 -1.80834275e-09 -6.13210624e-09] [-9.36309546e-10 1.80834275e-09 6.13210624e-09] [-1.79011031e-09 1.68788021e-09 -1.37610769e-09] [ 1.79011031e-09 -1.68788021e-09 1.37610769e-09] [ 5.00521192e-09 -6.82076485e-10 -2.87186823e-09] [-5.00521192e-09 6.82076485e-10 2.87186823e-09] [ 1.39350015e-09 1.84082155e-09 4.50540379e-10] [-1.39350015e-09 -1.84082155e-09 -4.50540379e-10] [-8.52259500e-10 1.08948614e-10 -2.88150048e-10] [ 8.52259500e-10 -1.08948614e-10 2.88150048e-10]] stress = [2.33016064e-10 1.64668644e-10 3.37249439e-10 9.09357134e-12 1.52210118e-11 3.27718137e-11] energy per atom = -7.9212819566683015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0