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 16:11:10 -96.109866 7.346981 BFGS: 1 16:11:10 -94.916530 7.741636 BFGS: 2 16:11:10 -96.234010 6.813446 BFGS: 3 16:11:10 -94.613162 10.066863 BFGS: 4 16:11:10 -95.846039 6.468363 BFGS: 5 16:11:10 -95.129691 9.306930 BFGS: 6 16:11:10 -96.703341 2.356953 BFGS: 7 16:11:10 -96.047806 7.794037 BFGS: 8 16:11:10 -96.522407 6.874819 BFGS: 9 16:11:10 -95.091971 8.051267 BFGS: 10 16:11:11 -96.450955 5.731893 BFGS: 11 16:11:11 -95.047873 9.027195 BFGS: 12 16:11:11 -96.381579 5.625060 BFGS: 13 16:11:11 -95.119685 9.191087 BFGS: 14 16:11:11 -95.937047 6.863862 BFGS: 15 16:11:11 -95.299971 8.866642 BFGS: 16 16:11:11 -96.744633 4.320380 BFGS: 17 16:11:11 -95.632933 11.558062 BFGS: 18 16:11:11 -96.527809 4.856443 BFGS: 19 16:11:11 -95.755643 7.932997 BFGS: 20 16:11:11 -96.887130 4.828465 BFGS: 21 16:11:11 -96.079751 7.026617 BFGS: 22 16:11:12 -96.911305 3.270425 BFGS: 23 16:11:12 -96.960981 5.126870 BFGS: 24 16:11:12 -96.889354 5.060878 BFGS: 25 16:11:12 -97.009260 3.357841 BFGS: 26 16:11:12 -97.036451 3.420336 BFGS: 27 16:11:12 -97.082626 1.012561 BFGS: 28 16:11:12 -97.091450 0.819910 BFGS: 29 16:11:12 -97.096248 0.616085 BFGS: 30 16:11:12 -97.098516 0.465719 BFGS: 31 16:11:12 -97.099942 0.213822 BFGS: 32 16:11:13 -97.100810 0.181584 BFGS: 33 16:11:13 -97.101573 0.166751 BFGS: 34 16:11:13 -97.102411 0.154329 BFGS: 35 16:11:13 -97.103646 0.196908 BFGS: 36 16:11:13 -97.104512 0.184454 BFGS: 37 16:11:13 -97.105042 0.062169 BFGS: 38 16:11:13 -97.105224 0.036182 BFGS: 39 16:11:13 -97.105297 0.041396 BFGS: 40 16:11:13 -97.105330 0.020642 BFGS: 41 16:11:13 -97.105349 0.012860 BFGS: 42 16:11:14 -97.105361 0.013647 BFGS: 43 16:11:14 -97.105368 0.009014 BFGS: 44 16:11:14 -97.105371 0.003707 BFGS: 45 16:11:14 -97.105373 0.003752 BFGS: 46 16:11:14 -97.105376 0.007622 BFGS: 47 16:11:14 -97.105378 0.007979 BFGS: 48 16:11:14 -97.105380 0.004619 BFGS: 49 16:11:14 -97.105380 0.003164 BFGS: 50 16:11:14 -97.105379 0.005128 BFGS: 51 16:11:14 -97.105377 0.005489 BFGS: 52 16:11:15 -97.105376 0.002682 BFGS: 53 16:11:15 -97.105376 0.001177 BFGS: 54 16:11:15 -97.105376 0.001396 BFGS: 55 16:11:15 -97.105377 0.002330 BFGS: 56 16:11:15 -97.105377 0.002178 BFGS: 57 16:11:15 -97.105378 0.001597 BFGS: 58 16:11:15 -97.105378 0.001214 BFGS: 59 16:11:15 -97.105378 0.001779 BFGS: 60 16:11:15 -97.105378 0.001610 BFGS: 61 16:11:15 -97.105378 0.000792 BFGS: 62 16:11:15 -97.105378 0.000287 BFGS: 63 16:11:16 -97.105378 0.000390 BFGS: 64 16:11:16 -97.105378 0.000287 BFGS: 65 16:11:16 -97.105378 0.000105 BFGS: 66 16:11:16 -97.105378 0.000054 BFGS: 67 16:11:16 -97.105378 0.000052 BFGS: 68 16:11:16 -97.105378 0.000037 BFGS: 69 16:11:16 -97.105378 0.000029 BFGS: 70 16:11:16 -97.105378 0.000080 BFGS: 71 16:11:16 -97.105378 0.000134 BFGS: 72 16:11:16 -97.105378 0.000143 BFGS: 73 16:11:16 -97.105378 0.000085 BFGS: 74 16:11:17 -97.105378 0.000024 BFGS: 75 16:11:17 -97.105378 0.000010 BFGS: 76 16:11:17 -97.105378 0.000005 BFGS: 77 16:11:17 -97.105378 0.000002 BFGS: 78 16:11:17 -97.105378 0.000001 BFGS: 79 16:11:17 -97.105378 0.000001 BFGS: 80 16:11:17 -97.105378 0.000001 BFGS: 81 16:11:18 -97.105378 0.000001 BFGS: 82 16:11:18 -97.105378 0.000001 BFGS: 83 16:11:18 -97.105378 0.000001 BFGS: 84 16:11:18 -97.105378 0.000001 BFGS: 85 16:11:18 -97.105378 0.000001 BFGS: 86 16:11:18 -97.105378 0.000001 BFGS: 87 16:11:18 -97.105378 0.000001 BFGS: 88 16:11:18 -97.105378 0.000001 BFGS: 89 16:11:18 -97.105378 0.000001 BFGS: 90 16:11:18 -97.105378 0.000001 BFGS: 91 16:11:18 -97.105378 0.000001 BFGS: 92 16:11:19 -97.105378 0.000001 BFGS: 93 16:11:19 -97.105378 0.000001 BFGS: 94 16:11:19 -97.105378 0.000001 BFGS: 95 16:11:19 -97.105378 0.000001 BFGS: 96 16:11:19 -97.105378 0.000001 BFGS: 97 16:11:19 -97.105378 0.000001 BFGS: 98 16:11:19 -97.105378 0.000001 BFGS: 99 16:11:19 -97.105378 0.000001 BFGS: 100 16:11:19 -97.105378 0.000001 BFGS: 101 16:11:19 -97.105378 0.000001 BFGS: 102 16:11:19 -97.105378 0.000001 BFGS: 103 16:11:20 -97.105378 0.000001 BFGS: 104 16:11:20 -97.105378 0.000001 BFGS: 105 16:11:20 -97.105378 0.000001 BFGS: 106 16:11:20 -97.105378 0.000001 BFGS: 107 16:11:20 -97.105378 0.000001 BFGS: 108 16:11:20 -97.105378 0.000000 BFGS: 109 16:11:20 -97.105378 0.000000 BFGS: 110 16:11:20 -97.105378 0.000000 BFGS: 111 16:11:21 -97.105378 0.000000 BFGS: 112 16:11:21 -97.105378 0.000000 BFGS: 113 16:11:21 -97.105378 0.000000 BFGS: 114 16:11:21 -97.105378 0.000000 BFGS: 115 16:11:21 -97.105378 0.000000 BFGS: 116 16:11:21 -97.105378 0.000000 BFGS: 117 16:11:21 -97.105378 0.000000 BFGS: 118 16:11:21 -97.105378 0.000000 BFGS: 119 16:11:21 -97.105378 0.000000 BFGS: 120 16:11:21 -97.105378 0.000000 BFGS: 121 16:11:22 -97.105378 0.000000 BFGS: 122 16:11:22 -97.105378 0.000000 BFGS: 123 16:11:22 -97.105378 0.000000 BFGS: 124 16:11:22 -97.105378 0.000000 BFGS: 125 16:11:22 -97.105378 0.000000 BFGS: 126 16:11:22 -97.105378 0.000000 BFGS: 127 16:11:22 -97.105378 0.000000 BFGS: 128 16:11:22 -97.105378 0.000000 BFGS: 129 16:11:22 -97.105378 0.000000 BFGS: 130 16:11:22 -97.105378 0.000000 BFGS: 131 16:11:23 -97.105378 0.000000 BFGS: 132 16:11:23 -97.105378 0.000000 BFGS: 133 16:11:23 -97.105378 0.000000 BFGS: 134 16:11:23 -97.105378 0.000000 BFGS: 135 16:11:23 -97.105378 0.000000 BFGS: 136 16:11:24 -97.105378 0.000000 BFGS: 137 16:11:24 -97.105378 0.000000 BFGS: 138 16:11:24 -97.105378 0.000000 BFGS: 139 16:11:24 -97.105378 0.000000 BFGS: 140 16:11:24 -97.105378 0.000000 BFGS: 141 16:11:25 -97.105378 0.000000 BFGS: 142 16:11:25 -97.105378 0.000000 BFGS: 143 16:11:25 -97.105378 0.000000 BFGS: 144 16:11:25 -97.105378 0.000000 BFGS: 145 16:11:25 -97.105378 0.000000 BFGS: 146 16:11:26 -97.105378 0.000000 BFGS: 147 16:11:26 -97.105378 0.000000 BFGS: 148 16:11:26 -97.105378 0.000000 BFGS: 149 16:11:26 -97.105378 0.000000 BFGS: 150 16:11:26 -97.105378 0.000000 BFGS: 151 16:11:27 -97.105378 0.000000 BFGS: 152 16:11:27 -97.105378 0.000000 BFGS: 153 16:11:27 -97.105378 0.000000 BFGS: 154 16:11:28 -97.105378 0.000000 BFGS: 155 16:11:28 -97.105378 0.000000 BFGS: 156 16:11:28 -97.105378 0.000000 BFGS: 157 16:11:28 -97.105378 0.000000 BFGS: 158 16:11:29 -97.105378 0.000000 BFGS: 159 16:11:29 -97.105378 0.000000 BFGS: 160 16:11:29 -97.105378 0.000000 BFGS: 161 16:11:30 -97.105378 0.000000 BFGS: 162 16:11:30 -97.105378 0.000000 BFGS: 163 16:11:30 -97.105378 0.000000 BFGS: 164 16:11:30 -97.105378 0.000000 BFGS: 165 16:11:30 -97.105378 0.000000 BFGS: 166 16:11:30 -97.105378 0.000000 BFGS: 167 16:11:31 -97.105378 0.000000 BFGS: 168 16:11:31 -97.105378 0.000000 BFGS: 169 16:11:31 -97.105378 0.000000 BFGS: 170 16:11:32 -97.105378 0.000000 BFGS: 171 16:11:32 -97.105378 0.000000 BFGS: 172 16:11:32 -97.105378 0.000000 BFGS: 173 16:11:33 -97.105378 0.000000 BFGS: 174 16:11:33 -97.105378 0.000000 BFGS: 175 16:11:33 -97.105378 0.000000 BFGS: 176 16:11:34 -97.105378 0.000000 BFGS: 177 16:11:34 -97.105378 0.000000 BFGS: 178 16:11:34 -97.105378 0.000000 BFGS: 179 16:11:35 -97.105378 0.000000 BFGS: 180 16:11:35 -97.105378 0.000000 BFGS: 181 16:11:35 -97.105378 0.000000 BFGS: 182 16:11:36 -97.105378 0.000000 BFGS: 183 16:11:36 -97.105378 0.000000 BFGS: 184 16:11:36 -97.105378 0.000000 BFGS: 185 16:11:37 -97.105378 0.000000 BFGS: 186 16:11:37 -97.105378 0.000000 BFGS: 187 16:11:37 -97.105378 0.000000 BFGS: 188 16:11:37 -97.105378 0.000000 BFGS: 189 16:11:38 -97.105378 0.000000 BFGS: 190 16:11:38 -97.105378 0.000000 BFGS: 191 16:11:38 -97.105378 0.000000 BFGS: 192 16:11:39 -97.105378 0.000000 BFGS: 193 16:11:39 -97.105378 0.000000 BFGS: 194 16:11:40 -97.105378 0.000000 BFGS: 195 16:11:40 -97.105378 0.000000 BFGS: 196 16:11:40 -97.105378 0.000000 BFGS: 197 16:11:41 -97.105378 0.000000 BFGS: 198 16:11:41 -97.105378 0.000000 BFGS: 199 16:11:42 -97.105378 0.000000 BFGS: 200 16:11:42 -97.105378 0.000000 BFGS: 201 16:11:42 -97.105378 0.000000 BFGS: 202 16:11:43 -97.105378 0.000000 BFGS: 203 16:11:43 -97.105378 0.000000 BFGS: 204 16:11:44 -97.105378 0.000000 BFGS: 205 16:11:44 -97.105378 0.000000 BFGS: 206 16:11:44 -97.105378 0.000000 BFGS: 207 16:11:44 -97.105378 0.000000 BFGS: 208 16:11:45 -97.105378 0.000000 BFGS: 209 16:11:45 -97.105378 0.000000 BFGS: 210 16:11:46 -97.105378 0.000000 BFGS: 211 16:11:46 -97.105378 0.000000 BFGS: 212 16:11:46 -97.105378 0.000000 BFGS: 213 16:11:47 -97.105378 0.000000 BFGS: 214 16:11:47 -97.105378 0.000000 BFGS: 215 16:11:48 -97.105378 0.000000 BFGS: 216 16:11:48 -97.105378 0.000000 BFGS: 217 16:11:48 -97.105378 0.000000 BFGS: 218 16:11:49 -97.105378 0.000000 BFGS: 219 16:11:49 -97.105378 0.000000 BFGS: 220 16:11:50 -97.105378 0.000000 BFGS: 221 16:11:50 -97.105378 0.000000 BFGS: 222 16:11:50 -97.105378 0.000000 BFGS: 223 16:11:50 -97.105378 0.000000 BFGS: 224 16:11:51 -97.105378 0.000000 BFGS: 225 16:11:51 -97.105378 0.000000 BFGS: 226 16:11:52 -97.105378 0.000000 BFGS: 227 16:11:52 -97.105378 0.000000 BFGS: 228 16:11:52 -97.105378 0.000000 BFGS: 229 16:11:52 -97.105378 0.000000 BFGS: 230 16:11:52 -97.105378 0.000000 BFGS: 231 16:11:52 -97.105378 0.000000 BFGS: 232 16:11:52 -97.105378 0.000000 BFGS: 233 16:11:52 -97.105378 0.000000 BFGS: 234 16:11:52 -97.105378 0.000000 BFGS: 235 16:11:53 -97.105378 0.000000 BFGS: 236 16:11:53 -97.105378 0.000000 BFGS: 237 16:11:53 -97.105378 0.000000 BFGS: 238 16:11:53 -97.105378 0.000000 BFGS: 239 16:11:53 -97.105378 0.000000 BFGS: 240 16:11:53 -97.105378 0.000000 BFGS: 241 16:11:53 -97.105378 0.000000 BFGS: 242 16:11:53 -97.105378 0.000000 BFGS: 243 16:11:53 -97.105378 0.000000 BFGS: 244 16:11:53 -97.105378 0.000000 BFGS: 245 16:11:54 -97.105378 0.000000 BFGS: 246 16:11:54 -97.105378 0.000000 BFGS: 247 16:11:54 -97.105378 0.000000 BFGS: 248 16:11:54 -97.105378 0.000000 BFGS: 249 16:11:54 -97.105378 0.000000 BFGS: 250 16:11:54 -97.105378 0.000000 BFGS: 251 16:11:54 -97.105378 0.000000 BFGS: 252 16:11:54 -97.105378 0.000000 BFGS: 253 16:11:54 -97.105378 0.000000 BFGS: 254 16:11:54 -97.105378 0.000000 BFGS: 255 16:11:55 -97.105378 0.000000 BFGS: 256 16:11:55 -97.105378 0.000000 BFGS: 257 16:11:55 -97.105378 0.000000 BFGS: 258 16:11:55 -97.105378 0.000000 BFGS: 259 16:11:55 -97.105378 0.000000 BFGS: 260 16:11:55 -97.105378 0.000000 BFGS: 261 16:11:55 -97.105378 0.000000 BFGS: 262 16:11:55 -97.105378 0.000000 BFGS: 263 16:11:55 -97.105378 0.000000 BFGS: 264 16:11:55 -97.105378 0.000000 BFGS: 265 16:11:55 -97.105378 0.000000 BFGS: 266 16:11:56 -97.105378 0.000000 BFGS: 267 16:11:56 -97.105378 0.000000 BFGS: 268 16:11:56 -97.105378 0.000000 BFGS: 269 16:11:56 -97.105378 0.000000 BFGS: 270 16:11:56 -97.105378 0.000000 BFGS: 271 16:11:56 -97.105378 0.000000 BFGS: 272 16:11:56 -97.105378 0.000000 BFGS: 273 16:11:56 -97.105378 0.000000 BFGS: 274 16:11:56 -97.105378 0.000000 BFGS: 275 16:11:56 -97.105378 0.000000 BFGS: 276 16:11:56 -97.105378 0.000000 BFGS: 277 16:11:57 -97.105378 0.000000 BFGS: 278 16:11:57 -97.105378 0.000000 BFGS: 279 16:11:57 -97.105378 0.000000 BFGS: 280 16:11:57 -97.105378 0.000000 BFGS: 281 16:11:57 -97.105378 0.000000 BFGS: 282 16:11:57 -97.105378 0.000000 BFGS: 283 16:11:57 -97.105378 0.000000 BFGS: 284 16:11:57 -97.105378 0.000000 BFGS: 285 16:11:57 -97.105378 0.000000 BFGS: 286 16:11:57 -97.105378 0.000000 BFGS: 287 16:11:58 -97.105378 0.000000 BFGS: 288 16:11:58 -97.105378 0.000000 BFGS: 289 16:11:58 -97.105378 0.000000 BFGS: 290 16:11:58 -97.105378 0.000000 BFGS: 291 16:11:58 -97.105378 0.000000 BFGS: 292 16:11:58 -97.105378 0.000000 BFGS: 293 16:11:58 -97.105378 0.000000 BFGS: 294 16:11:58 -97.105378 0.000000 BFGS: 295 16:11:58 -97.105378 0.000000 BFGS: 296 16:11:58 -97.105378 0.000000 BFGS: 297 16:11:59 -97.105378 0.000000 BFGS: 298 16:11:59 -97.105378 0.000000 BFGS: 299 16:11:59 -97.105378 0.000000 BFGS: 300 16:11:59 -97.105378 0.000000 BFGS: 301 16:11:59 -97.105378 0.000000 BFGS: 302 16:11:59 -97.105378 0.000000 BFGS: 303 16:11:59 -97.105378 0.000000 BFGS: 304 16:11:59 -97.105378 0.000000 BFGS: 305 16:11:59 -97.105378 0.000000 BFGS: 306 16:11:59 -97.105378 0.000000 BFGS: 307 16:11:59 -97.105378 0.000000 BFGS: 308 16:12:00 -97.105378 0.000000 BFGS: 309 16:12:00 -97.105378 0.000000 BFGS: 310 16:12:00 -97.105378 0.000000 BFGS: 311 16:12:00 -97.105378 0.000000 BFGS: 312 16:12:00 -97.105378 0.000000 BFGS: 313 16:12:00 -97.105378 0.000000 BFGS: 314 16:12:00 -97.105378 0.000000 BFGS: 315 16:12:00 -97.105378 0.000000 BFGS: 316 16:12:00 -97.105378 0.000000 BFGS: 317 16:12:00 -97.105378 0.000000 BFGS: 318 16:12:01 -97.105378 0.000000 BFGS: 319 16:12:01 -97.105378 0.000000 BFGS: 320 16:12:01 -97.105378 0.000000 BFGS: 321 16:12:01 -97.105378 0.000000 BFGS: 322 16:12:01 -97.105378 0.000000 BFGS: 323 16:12:01 -97.105378 0.000000 BFGS: 324 16:12:01 -97.105378 0.000000 BFGS: 325 16:12:01 -97.105378 0.000000 BFGS: 326 16:12:01 -97.105378 0.000000 BFGS: 327 16:12:01 -97.105378 0.000000 BFGS: 328 16:12:01 -97.105378 0.000000 BFGS: 329 16:12:02 -97.105378 0.000000 BFGS: 330 16:12:02 -97.105378 0.000000 BFGS: 331 16:12:02 -97.105378 0.000000 BFGS: 332 16:12:02 -97.105378 0.000000 BFGS: 333 16:12:02 -97.105378 0.000000 BFGS: 334 16:12:02 -97.105378 0.000000 BFGS: 335 16:12:02 -97.105378 0.000000 BFGS: 336 16:12:02 -97.105378 0.000000 BFGS: 337 16:12:02 -97.105378 0.000000 BFGS: 338 16:12:02 -97.105378 0.000000 BFGS: 339 16:12:02 -97.105378 0.000000 BFGS: 340 16:12:03 -97.105378 0.000000 BFGS: 341 16:12:03 -97.105378 0.000000 BFGS: 342 16:12:03 -97.105378 0.000000 BFGS: 343 16:12:03 -97.105378 0.000000 BFGS: 344 16:12:03 -97.105378 0.000000 BFGS: 345 16:12:03 -97.105378 0.000000 BFGS: 346 16:12:03 -97.105378 0.000000 BFGS: 347 16:12:03 -97.105378 0.000000 BFGS: 348 16:12:03 -97.105378 0.000000 BFGS: 349 16:12:03 -97.105378 0.000000 BFGS: 350 16:12:03 -97.105378 0.000000 BFGS: 351 16:12:04 -97.105378 0.000000 BFGS: 352 16:12:04 -97.105378 0.000000 BFGS: 353 16:12:04 -97.105378 0.000000 BFGS: 354 16:12:04 -97.105378 0.000000 BFGS: 355 16:12:04 -97.105378 0.000000 BFGS: 356 16:12:04 -97.105378 0.000000 BFGS: 357 16:12:04 -97.105378 0.000000 BFGS: 358 16:12:04 -97.105378 0.000000 BFGS: 359 16:12:04 -97.105378 0.000000 BFGS: 360 16:12:04 -97.105378 0.000000 BFGS: 361 16:12:04 -97.105378 0.000000 BFGS: 362 16:12:05 -97.105378 0.000000 BFGS: 363 16:12:05 -97.105378 0.000000 Minimization converged after 363 steps. Maximum force component: 6.914657880342932e-09 eV/Angstrom Maximum stress component: 8.157561881437691e-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([[4.498832520784141, 0.0011295861309909277, -0.0016994983589334804], [0.7220036172861127, 4.437687084253997, -0.02880727091146517], [0.7930096793257814, -2.4210905932795916, 3.700448362496841]]) forces = [[ 6.11268269e-09 -7.17319856e-10 8.62855403e-10] [-6.11268269e-09 7.17319856e-10 -8.62855403e-10] [ 5.26793810e-09 -2.59605957e-10 1.86370011e-09] [-5.26793810e-09 2.59605957e-10 -1.86370011e-09] [-6.91465788e-09 2.19413238e-09 -3.38329702e-09] [ 6.91465788e-09 -2.19413238e-09 3.38329702e-09] [-5.71762947e-09 -1.20428188e-09 1.91040783e-09] [ 5.71762947e-09 1.20428188e-09 -1.91040783e-09] [ 4.11863609e-09 3.25440099e-10 -2.33254881e-09] [-4.11863609e-09 -3.25440099e-10 2.33254881e-09] [-2.05974701e-09 -1.52204464e-09 8.57821643e-10] [ 2.05974701e-09 1.52204464e-09 -8.57821643e-10]] stress = [-8.15756188e-10 1.83265444e-10 1.16522000e-10 -3.29703163e-10 4.31030493e-10 2.40300716e-11] energy per atom = -7.921281956519873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0