element(s): ['B', 'C'] AFLOW prototype label: AB7_oP8_25_a_bcdef Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1245', '0.49076007', '0.71878232', '0.34398855', '0.63805088', '0.35539998', '0.59810497', '0.25846126', '0.10141967', '0.25424919', '0.85810814'] 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. 0. 0.34398855] [0. 0.5 0.63805088] [0.5 0. 0.35539998] [0.5 0.5 0.59810497] [0.25846126 0. 0.10141967] [0.25424919 0.5 0.85810814]] spacegroup = 25 cell = [[5.1245, 0, 0], [0, 2.5149, 0], [0, 0, 3.6834]] ========================================= Step Time Energy fmax BFGS: 0 15:48:48 -64.354704 6.427449 BFGS: 1 15:48:48 -65.522740 3.239943 BFGS: 2 15:48:49 -65.355389 4.965316 BFGS: 3 15:48:49 -65.050807 8.616191 BFGS: 4 15:48:50 -65.672240 2.764680 BFGS: 5 15:48:50 -65.409898 5.665176 BFGS: 6 15:48:51 -65.621414 2.050581 BFGS: 7 15:48:51 -65.596378 3.101165 BFGS: 8 15:48:52 -65.715183 2.322623 BFGS: 9 15:48:52 -65.692000 4.862104 BFGS: 10 15:48:53 -65.732793 0.848627 BFGS: 11 15:48:53 -65.734276 1.190446 BFGS: 12 15:48:54 -65.736517 0.453288 BFGS: 13 15:48:54 -65.735448 0.654852 BFGS: 14 15:48:55 -65.738127 0.063449 BFGS: 15 15:48:55 -65.738282 0.072112 BFGS: 16 15:48:56 -65.738709 0.089197 BFGS: 17 15:48:56 -65.739194 0.136899 BFGS: 18 15:48:56 -65.739917 0.126752 BFGS: 19 15:48:57 -65.740225 0.098756 BFGS: 20 15:48:57 -65.740356 0.011417 BFGS: 21 15:48:58 -65.740361 0.007527 BFGS: 22 15:48:58 -65.740363 0.006697 BFGS: 23 15:48:59 -65.740364 0.005372 BFGS: 24 15:48:59 -65.740367 0.006694 BFGS: 25 15:48:59 -65.740369 0.005785 BFGS: 26 15:49:00 -65.740370 0.002769 BFGS: 27 15:49:00 -65.740370 0.000585 BFGS: 28 15:49:01 -65.740370 0.000314 BFGS: 29 15:49:01 -65.740370 0.000150 BFGS: 30 15:49:02 -65.740370 0.000028 BFGS: 31 15:49:02 -65.740370 0.000003 BFGS: 32 15:49:03 -65.740370 0.000000 BFGS: 33 15:49:03 -65.740370 0.000000 BFGS: 34 15:49:03 -65.740370 0.000000 BFGS: 35 15:49:04 -65.740370 0.000000 BFGS: 36 15:49:04 -65.740370 0.000000 BFGS: 37 15:49:05 -65.740370 0.000000 BFGS: 38 15:49:05 -65.740370 0.000000 BFGS: 39 15:49:05 -65.740370 0.000000 BFGS: 40 15:49:06 -65.740370 0.000000 BFGS: 41 15:49:06 -65.740370 0.000000 BFGS: 42 15:49:07 -65.740370 0.000000 BFGS: 43 15:49:07 -65.740370 0.000000 BFGS: 44 15:49:08 -65.740370 0.000000 BFGS: 45 15:49:08 -65.740370 0.000000 BFGS: 46 15:49:08 -65.740370 0.000000 BFGS: 47 15:49:09 -65.740370 0.000000 BFGS: 48 15:49:09 -65.740370 0.000000 BFGS: 49 15:49:10 -65.740370 0.000000 BFGS: 50 15:49:10 -65.740370 0.000000 BFGS: 51 15:49:11 -65.740370 0.000000 BFGS: 52 15:49:11 -65.740370 0.000000 BFGS: 53 15:49:11 -65.740370 0.000000 BFGS: 54 15:49:12 -65.740370 0.000000 BFGS: 55 15:49:12 -65.740370 0.000000 BFGS: 56 15:49:13 -65.740370 0.000000 BFGS: 57 15:49:13 -65.740370 0.000000 BFGS: 58 15:49:14 -65.740370 0.000000 BFGS: 59 15:49:14 -65.740370 0.000000 BFGS: 60 15:49:14 -65.740370 0.000000 BFGS: 61 15:49:15 -65.740370 0.000000 BFGS: 62 15:49:15 -65.740370 0.000000 BFGS: 63 15:49:16 -65.740370 0.000000 BFGS: 64 15:49:16 -65.740370 0.000000 BFGS: 65 15:49:16 -65.740370 0.000000 BFGS: 66 15:49:17 -65.740370 0.000000 BFGS: 67 15:49:17 -65.740370 0.000000 BFGS: 68 15:49:18 -65.740370 0.000000 BFGS: 69 15:49:18 -65.740370 0.000000 BFGS: 70 15:49:19 -65.740370 0.000000 BFGS: 71 15:49:19 -65.740370 0.000000 BFGS: 72 15:49:20 -65.740370 0.000000 BFGS: 73 15:49:20 -65.740370 0.000000 BFGS: 74 15:49:20 -65.740370 0.000000 BFGS: 75 15:49:21 -65.740370 0.000000 BFGS: 76 15:49:21 -65.740370 0.000000 BFGS: 77 15:49:22 -65.740370 0.000000 BFGS: 78 15:49:22 -65.740370 0.000000 BFGS: 79 15:49:23 -65.740370 0.000000 BFGS: 80 15:49:23 -65.740370 0.000000 BFGS: 81 15:49:23 -65.740370 0.000000 BFGS: 82 15:49:24 -65.740370 0.000000 BFGS: 83 15:49:24 -65.740370 0.000000 BFGS: 84 15:49:25 -65.740370 0.000000 BFGS: 85 15:49:25 -65.740370 0.000000 BFGS: 86 15:49:25 -65.740370 0.000000 BFGS: 87 15:49:26 -65.740370 0.000000 BFGS: 88 15:49:26 -65.740370 0.000001 BFGS: 89 15:49:27 -65.740370 0.000000 BFGS: 90 15:49:27 -65.740370 0.000000 BFGS: 91 15:49:27 -65.740370 0.000000 BFGS: 92 15:49:28 -65.740370 0.000000 BFGS: 93 15:49:28 -65.740370 0.000000 BFGS: 94 15:49:29 -65.740370 0.000000 BFGS: 95 15:49:29 -65.740370 0.000000 BFGS: 96 15:49:29 -65.740370 0.000000 BFGS: 97 15:49:30 -65.740370 0.000000 BFGS: 98 15:49:30 -65.740370 0.000000 BFGS: 99 15:49:31 -65.740370 0.000000 BFGS: 100 15:49:31 -65.740370 0.000000 BFGS: 101 15:49:32 -65.740370 0.000000 BFGS: 102 15:49:32 -65.740370 0.000000 BFGS: 103 15:49:32 -65.740370 0.000000 BFGS: 104 15:49:33 -65.740370 0.000000 BFGS: 105 15:49:33 -65.740370 0.000000 BFGS: 106 15:49:34 -65.740370 0.000000 BFGS: 107 15:49:34 -65.740370 0.000000 BFGS: 108 15:49:34 -65.740370 0.000000 BFGS: 109 15:49:35 -65.740370 0.000000 BFGS: 110 15:49:35 -65.740370 0.000000 BFGS: 111 15:49:36 -65.740370 0.000000 BFGS: 112 15:49:36 -65.740370 0.000000 BFGS: 113 15:49:37 -65.740370 0.000000 BFGS: 114 15:49:37 -65.740370 0.000000 BFGS: 115 15:49:37 -65.740370 0.000000 BFGS: 116 15:49:38 -65.740370 0.000000 BFGS: 117 15:49:38 -65.740370 0.000000 BFGS: 118 15:49:39 -65.740370 0.000000 BFGS: 119 15:49:39 -65.740370 0.000000 BFGS: 120 15:49:40 -65.740370 0.000000 BFGS: 121 15:49:40 -65.740370 0.000000 BFGS: 122 15:49:40 -65.740370 0.000000 BFGS: 123 15:49:41 -65.740370 0.000000 BFGS: 124 15:49:41 -65.740370 0.000000 BFGS: 125 15:49:42 -65.740370 0.000000 BFGS: 126 15:49:42 -65.740370 0.000000 BFGS: 127 15:49:42 -65.740370 0.000000 BFGS: 128 15:49:43 -65.740370 0.000000 BFGS: 129 15:49:43 -65.740370 0.000000 BFGS: 130 15:49:44 -65.740370 0.000000 BFGS: 131 15:49:44 -65.740370 0.000000 BFGS: 132 15:49:44 -65.740370 0.000000 BFGS: 133 15:49:45 -65.740370 0.000000 BFGS: 134 15:49:45 -65.740370 0.000000 BFGS: 135 15:49:46 -65.740370 0.000000 BFGS: 136 15:49:46 -65.740370 0.000000 BFGS: 137 15:49:46 -65.740370 0.000000 BFGS: 138 15:49:47 -65.740370 0.000000 BFGS: 139 15:49:47 -65.740370 0.000000 BFGS: 140 15:49:48 -65.740370 0.000000 BFGS: 141 15:49:48 -65.740370 0.000000 BFGS: 142 15:49:48 -65.740370 0.000000 BFGS: 143 15:49:49 -65.740370 0.000000 BFGS: 144 15:49:49 -65.740370 0.000000 BFGS: 145 15:49:50 -65.740370 0.000000 BFGS: 146 15:49:50 -65.740370 0.000000 BFGS: 147 15:49:50 -65.740370 0.000000 BFGS: 148 15:49:51 -65.740370 0.000000 BFGS: 149 15:49:51 -65.740370 0.000000 BFGS: 150 15:49:52 -65.740370 0.000000 BFGS: 151 15:49:52 -65.740370 0.000000 BFGS: 152 15:49:53 -65.740370 0.000000 BFGS: 153 15:49:53 -65.740370 0.000000 BFGS: 154 15:49:53 -65.740370 0.000000 BFGS: 155 15:49:54 -65.740370 0.000000 BFGS: 156 15:49:54 -65.740370 0.000000 BFGS: 157 15:49:55 -65.740370 0.000000 BFGS: 158 15:49:55 -65.740370 0.000000 BFGS: 159 15:49:56 -65.740370 0.000000 BFGS: 160 15:49:56 -65.740370 0.000000 BFGS: 161 15:49:56 -65.740370 0.000000 BFGS: 162 15:49:57 -65.740370 0.000000 BFGS: 163 15:49:57 -65.740370 0.000000 BFGS: 164 15:49:58 -65.740370 0.000000 BFGS: 165 15:49:58 -65.740370 0.000000 BFGS: 166 15:49:58 -65.740370 0.000000 BFGS: 167 15:49:59 -65.740370 0.000000 BFGS: 168 15:49:59 -65.740370 0.000000 BFGS: 169 15:50:00 -65.740370 0.000000 BFGS: 170 15:50:00 -65.740370 0.000000 BFGS: 171 15:50:00 -65.740370 0.000000 BFGS: 172 15:50:01 -65.740370 0.000000 BFGS: 173 15:50:01 -65.740370 0.000000 BFGS: 174 15:50:02 -65.740370 0.000000 BFGS: 175 15:50:02 -65.740370 0.000000 BFGS: 176 15:50:03 -65.740370 0.000000 BFGS: 177 15:50:03 -65.740370 0.000000 BFGS: 178 15:50:03 -65.740370 0.000000 BFGS: 179 15:50:04 -65.740370 0.000000 BFGS: 180 15:50:04 -65.740370 0.000000 BFGS: 181 15:50:05 -65.740370 0.000000 BFGS: 182 15:50:05 -65.740370 0.000000 BFGS: 183 15:50:06 -65.740370 0.000000 BFGS: 184 15:50:06 -65.740370 0.000000 BFGS: 185 15:50:06 -65.740370 0.000000 BFGS: 186 15:50:07 -65.740370 0.000000 BFGS: 187 15:50:07 -65.740370 0.000000 BFGS: 188 15:50:08 -65.740370 0.000000 BFGS: 189 15:50:08 -65.740370 0.000000 BFGS: 190 15:50:08 -65.740370 0.000000 BFGS: 191 15:50:09 -65.740370 0.000000 BFGS: 192 15:50:09 -65.740370 0.000000 BFGS: 193 15:50:10 -65.740370 0.000000 BFGS: 194 15:50:10 -65.740370 0.000000 BFGS: 195 15:50:10 -65.740370 0.000000 BFGS: 196 15:50:11 -65.740370 0.000000 BFGS: 197 15:50:11 -65.740370 0.000000 BFGS: 198 15:50:12 -65.740370 0.000000 BFGS: 199 15:50:12 -65.740370 0.000000 BFGS: 200 15:50:13 -65.740370 0.000000 BFGS: 201 15:50:13 -65.740370 0.000000 BFGS: 202 15:50:14 -65.740370 0.000000 BFGS: 203 15:50:14 -65.740370 0.000000 BFGS: 204 15:50:15 -65.740370 0.000000 BFGS: 205 15:50:15 -65.740370 0.000000 BFGS: 206 15:50:15 -65.740370 0.000000 BFGS: 207 15:50:16 -65.740370 0.000000 BFGS: 208 15:50:16 -65.740370 0.000000 BFGS: 209 15:50:17 -65.740370 0.000000 BFGS: 210 15:50:17 -65.740370 0.000000 BFGS: 211 15:50:18 -65.740370 0.000000 BFGS: 212 15:50:18 -65.740370 0.000000 BFGS: 213 15:50:19 -65.740370 0.000000 BFGS: 214 15:50:19 -65.740370 0.000000 BFGS: 215 15:50:20 -65.740370 0.000000 BFGS: 216 15:50:20 -65.740370 0.000000 BFGS: 217 15:50:20 -65.740370 0.000000 BFGS: 218 15:50:21 -65.740370 0.000000 BFGS: 219 15:50:21 -65.740370 0.000000 BFGS: 220 15:50:22 -65.740370 0.000000 BFGS: 221 15:50:22 -65.740370 0.000000 BFGS: 222 15:50:23 -65.740370 0.000000 BFGS: 223 15:50:23 -65.740370 0.000000 BFGS: 224 15:50:23 -65.740370 0.000000 BFGS: 225 15:50:24 -65.740370 0.000000 BFGS: 226 15:50:24 -65.740370 0.000000 BFGS: 227 15:50:25 -65.740370 0.000000 BFGS: 228 15:50:25 -65.740370 0.000000 BFGS: 229 15:50:26 -65.740370 0.000000 BFGS: 230 15:50:26 -65.740370 0.000000 BFGS: 231 15:50:27 -65.740370 0.000000 BFGS: 232 15:50:27 -65.740370 0.000000 BFGS: 233 15:50:27 -65.740370 0.000000 BFGS: 234 15:50:28 -65.740370 0.000000 BFGS: 235 15:50:28 -65.740370 0.000000 BFGS: 236 15:50:29 -65.740370 0.000000 BFGS: 237 15:50:29 -65.740370 0.000000 BFGS: 238 15:50:30 -65.740370 0.000000 BFGS: 239 15:50:30 -65.740370 0.000000 BFGS: 240 15:50:30 -65.740370 0.000000 BFGS: 241 15:50:31 -65.740370 0.000000 BFGS: 242 15:50:31 -65.740370 0.000000 BFGS: 243 15:50:31 -65.740370 0.000000 BFGS: 244 15:50:32 -65.740370 0.000000 BFGS: 245 15:50:32 -65.740370 0.000000 BFGS: 246 15:50:33 -65.740370 0.000000 BFGS: 247 15:50:33 -65.740370 0.000000 BFGS: 248 15:50:33 -65.740370 0.000000 BFGS: 249 15:50:34 -65.740370 0.000000 BFGS: 250 15:50:34 -65.740370 0.000000 BFGS: 251 15:50:35 -65.740370 0.000000 BFGS: 252 15:50:35 -65.740370 0.000000 BFGS: 253 15:50:35 -65.740370 0.000000 BFGS: 254 15:50:36 -65.740370 0.000000 BFGS: 255 15:50:36 -65.740370 0.000000 BFGS: 256 15:50:37 -65.740370 0.000000 BFGS: 257 15:50:37 -65.740370 0.000000 BFGS: 258 15:50:37 -65.740370 0.000000 BFGS: 259 15:50:38 -65.740370 0.000000 BFGS: 260 15:50:38 -65.740370 0.000000 BFGS: 261 15:50:39 -65.740370 0.000000 BFGS: 262 15:50:39 -65.740370 0.000000 BFGS: 263 15:50:40 -65.740370 0.000000 BFGS: 264 15:50:40 -65.740370 0.000000 BFGS: 265 15:50:40 -65.740370 0.000000 BFGS: 266 15:50:41 -65.740370 0.000000 BFGS: 267 15:50:41 -65.740370 0.000000 BFGS: 268 15:50:41 -65.740370 0.000000 BFGS: 269 15:50:42 -65.740370 0.000000 BFGS: 270 15:50:42 -65.740370 0.000000 BFGS: 271 15:50:43 -65.740370 0.000000 BFGS: 272 15:50:43 -65.740370 0.000000 BFGS: 273 15:50:44 -65.740370 0.000000 BFGS: 274 15:50:44 -65.740370 0.000000 BFGS: 275 15:50:45 -65.740370 0.000000 BFGS: 276 15:50:45 -65.740370 0.000000 BFGS: 277 15:50:45 -65.740370 0.000000 BFGS: 278 15:50:46 -65.740370 0.000000 BFGS: 279 15:50:46 -65.740370 0.000000 BFGS: 280 15:50:46 -65.740370 0.000000 BFGS: 281 15:50:47 -65.740370 0.000000 BFGS: 282 15:50:47 -65.740370 0.000000 BFGS: 283 15:50:48 -65.740370 0.000000 BFGS: 284 15:50:48 -65.740370 0.000000 BFGS: 285 15:50:48 -65.740370 0.000000 BFGS: 286 15:50:49 -65.740370 0.000000 BFGS: 287 15:50:49 -65.740370 0.000000 BFGS: 288 15:50:50 -65.740370 0.000000 BFGS: 289 15:50:50 -65.740370 0.000000 BFGS: 290 15:50:50 -65.740370 0.000000 BFGS: 291 15:50:51 -65.740370 0.000000 BFGS: 292 15:50:51 -65.740370 0.000000 BFGS: 293 15:50:52 -65.740370 0.000000 BFGS: 294 15:50:52 -65.740370 0.000000 BFGS: 295 15:50:52 -65.740370 0.000000 BFGS: 296 15:50:53 -65.740370 0.000000 BFGS: 297 15:50:53 -65.740370 0.000000 BFGS: 298 15:50:54 -65.740370 0.000000 BFGS: 299 15:50:54 -65.740370 0.000000 BFGS: 300 15:50:55 -65.740370 0.000000 BFGS: 301 15:50:55 -65.740370 0.000000 BFGS: 302 15:50:55 -65.740370 0.000000 BFGS: 303 15:50:56 -65.740370 0.000000 BFGS: 304 15:50:56 -65.740370 0.000000 BFGS: 305 15:50:57 -65.740370 0.000000 BFGS: 306 15:50:57 -65.740370 0.000000 BFGS: 307 15:50:57 -65.740370 0.000000 BFGS: 308 15:50:58 -65.740370 0.000000 BFGS: 309 15:50:58 -65.740370 0.000000 BFGS: 310 15:50:59 -65.740370 0.000000 BFGS: 311 15:50:59 -65.740370 0.000000 BFGS: 312 15:50:59 -65.740370 0.000000 BFGS: 313 15:51:00 -65.740370 0.000000 BFGS: 314 15:51:00 -65.740370 0.000000 BFGS: 315 15:51:01 -65.740370 0.000000 BFGS: 316 15:51:01 -65.740370 0.000000 Minimization converged after 316 steps. Maximum force component: 6.307408983908698e-09 eV/Angstrom Maximum stress component: 5.06220814988999e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.37245098] [0. 0.5 0.64264248] [0.5 0. 0.34303204] [0.5 0.5 0.59412455] [0.26057064 0. 0.09580445] [0.73942936 0. 0.09580445] [0.25293417 0.5 0.85537052] [0.74706583 0.5 0.85537052]] cellpar = Cell([5.176089888060246, 2.5400697408715165, 3.6837223520169977]) forces = [[ 0.00000000e+00 0.00000000e+00 2.98129868e-09] [ 0.00000000e+00 0.00000000e+00 1.66997054e-09] [ 0.00000000e+00 0.00000000e+00 3.63040933e-09] [ 0.00000000e+00 0.00000000e+00 9.17700225e-10] [ 1.22443453e-09 0.00000000e+00 1.70772233e-09] [-1.22443453e-09 0.00000000e+00 1.70772233e-09] [-2.56277538e-09 0.00000000e+00 -6.30740898e-09] [ 2.56277538e-09 0.00000000e+00 -6.30740898e-09]] stress = [-9.35782626e-11 -5.06220815e-10 -3.27606827e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.045735077627022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0