element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 01:39:15 -1475.059467 1.324722 BFGS: 1 01:39:15 -1476.228107 0.764252 BFGS: 2 01:39:16 -1476.657603 0.520204 BFGS: 3 01:39:16 -1476.810960 0.434300 BFGS: 4 01:39:16 -1476.896222 0.318448 BFGS: 5 01:39:16 -1476.917773 0.314948 BFGS: 6 01:39:16 -1476.932639 0.316974 BFGS: 7 01:39:17 -1476.942671 0.318739 BFGS: 8 01:39:17 -1476.955501 0.318430 BFGS: 9 01:39:17 -1476.975176 0.307813 BFGS: 10 01:39:17 -1476.996710 0.289928 BFGS: 11 01:39:17 -1477.018565 0.267796 BFGS: 12 01:39:17 -1477.039766 0.244213 BFGS: 13 01:39:18 -1477.060849 0.220363 BFGS: 14 01:39:18 -1477.078531 0.196973 BFGS: 15 01:39:18 -1477.098684 0.174208 BFGS: 16 01:39:18 -1477.118727 0.163770 BFGS: 17 01:39:18 -1477.138099 0.153197 BFGS: 18 01:39:18 -1477.155453 0.140438 BFGS: 19 01:39:18 -1477.171115 0.125832 BFGS: 20 01:39:18 -1477.184527 0.111342 BFGS: 21 01:39:19 -1477.194695 0.097100 BFGS: 22 01:39:19 -1477.206857 0.083467 BFGS: 23 01:39:19 -1477.215417 0.071004 BFGS: 24 01:39:19 -1477.222566 0.053229 BFGS: 25 01:39:19 -1477.223936 0.059745 BFGS: 26 01:39:19 -1477.225112 0.059186 BFGS: 27 01:39:20 -1477.227764 0.045322 BFGS: 28 01:39:20 -1477.228784 0.031031 BFGS: 29 01:39:20 -1477.229428 0.034251 BFGS: 30 01:39:20 -1477.229877 0.033097 BFGS: 31 01:39:21 -1477.230191 0.027779 BFGS: 32 01:39:22 -1477.230399 0.020779 BFGS: 33 01:39:22 -1477.230559 0.013828 BFGS: 34 01:39:23 -1477.230661 0.006841 BFGS: 35 01:39:24 -1477.230719 0.004471 BFGS: 36 01:39:24 -1477.230725 0.004457 BFGS: 37 01:39:24 -1477.230736 0.005412 BFGS: 38 01:39:25 -1477.230720 0.006159 BFGS: 39 01:39:25 -1477.230738 0.006246 BFGS: 40 01:39:26 -1477.230367 0.006595 BFGS: 41 01:39:26 -1477.230802 0.005562 BFGS: 42 01:39:27 -1477.230873 0.005486 BFGS: 43 01:39:27 -1477.230506 0.005167 BFGS: 44 01:39:27 -1477.230929 0.004209 BFGS: 45 01:39:28 -1477.230967 0.003692 BFGS: 46 01:39:28 -1477.230565 0.004340 BFGS: 47 01:39:28 -1477.230986 0.004532 BFGS: 48 01:39:28 -1477.230996 0.004374 BFGS: 49 01:39:29 -1477.230590 0.003992 BFGS: 50 01:39:29 -1477.230994 0.003524 BFGS: 51 01:39:30 -1477.230607 0.003842 BFGS: 52 01:39:30 -1477.231033 0.004335 BFGS: 53 01:39:31 -1477.230620 0.004380 BFGS: 54 01:39:31 -1477.231039 0.003879 BFGS: 55 01:39:31 -1477.230632 0.003362 BFGS: 56 01:39:31 -1477.231025 0.003258 BFGS: 57 01:39:32 -1477.231036 0.003194 BFGS: 58 01:39:32 -1477.231011 0.002996 BFGS: 59 01:39:32 -1477.231006 0.002415 BFGS: 60 01:39:33 -1477.230614 0.002363 BFGS: 61 01:39:33 -1477.231031 0.002553 BFGS: 62 01:39:33 -1477.231044 0.002638 BFGS: 63 01:39:33 -1477.230636 0.002973 BFGS: 64 01:39:34 -1477.230652 0.004120 BFGS: 65 01:39:34 -1477.230646 0.004789 BFGS: 66 01:39:35 -1477.231058 0.004508 BFGS: 67 01:39:35 -1477.231034 0.003209 BFGS: 68 01:39:36 -1477.231251 0.003070 BFGS: 69 01:39:37 -1477.230867 0.003011 BFGS: 70 01:39:37 -1477.230875 0.001942 BFGS: 71 01:39:38 -1477.231299 0.001041 BFGS: 72 01:39:38 -1477.231297 0.000663 BFGS: 73 01:39:38 -1477.231298 0.000756 BFGS: 74 01:39:39 -1477.231283 0.000815 BFGS: 75 01:39:39 -1477.230859 0.000828 BFGS: 76 01:39:40 -1477.231300 0.000841 BFGS: 77 01:39:41 -1477.231292 0.000821 BFGS: 78 01:39:42 -1477.231305 0.000771 BFGS: 79 01:39:42 -1477.231291 0.001030 BFGS: 80 01:39:44 -1477.230890 0.001224 BFGS: 81 01:39:45 -1477.231313 0.001094 BFGS: 82 01:39:47 -1477.231314 0.000663 BFGS: 83 01:39:49 -1477.230899 0.000308 BFGS: 84 01:39:51 -1477.231288 0.000061 BFGS: 85 01:39:52 -1477.230891 0.000055 BFGS: 86 01:39:53 -1477.230890 0.000046 BFGS: 87 01:39:53 -1477.231306 0.000060 BFGS: 88 01:39:54 -1477.230900 0.000038 BFGS: 89 01:39:55 -1477.231312 0.000058 BFGS: 90 01:39:55 -1477.230909 0.000036 BFGS: 91 01:39:56 -1477.231322 0.000057 BFGS: 92 01:39:56 -1477.231328 0.000056 BFGS: 93 01:39:57 -1477.230896 0.000112 BFGS: 94 01:39:57 -1477.230906 0.000060 BFGS: 95 01:39:58 -1477.231309 0.000090 BFGS: 96 01:39:59 -1477.231324 0.000055 BFGS: 97 01:39:59 -1477.231316 0.000004 BFGS: 98 01:39:59 -1477.231296 0.000001 BFGS: 99 01:40:00 -1477.231320 0.000001 BFGS: 100 01:40:00 -1477.231318 0.000000 BFGS: 101 01:40:01 -1477.230899 0.000091 BFGS: 102 01:40:02 -1477.230917 0.000101 BFGS: 103 01:40:02 -1477.231305 0.000001 BFGS: 104 01:40:04 -1477.231315 0.000000 BFGS: 105 01:40:04 -1477.231312 0.000000 BFGS: 106 01:40:05 -1477.231315 0.000000 BFGS: 107 01:40:07 -1477.231310 0.000000 BFGS: 108 01:40:09 -1477.231313 0.000000 BFGS: 109 01:40:10 -1477.231315 0.000000 BFGS: 110 01:40:14 -1477.231315 0.000000 BFGS: 111 01:40:14 -1477.231313 0.000000 BFGS: 112 01:40:16 -1477.231313 0.000000 BFGS: 113 01:40:16 -1477.230902 0.000092 BFGS: 114 01:40:18 -1477.231308 0.000001 BFGS: 115 01:40:21 -1477.231311 0.000000 BFGS: 116 01:40:24 -1477.231312 0.000000 BFGS: 117 01:40:26 -1477.231315 0.000000 BFGS: 118 01:40:31 -1477.231313 0.000000 BFGS: 119 01:40:37 -1477.231316 0.000000 BFGS: 120 01:40:44 -1477.231313 0.000000 BFGS: 121 01:40:49 -1477.231313 0.000000 BFGS: 122 01:40:59 -1477.231313 0.000000 BFGS: 123 01:41:12 -1477.230900 0.000091 BFGS: 124 01:41:19 -1477.230901 0.000091 BFGS: 125 01:41:27 -1477.231313 0.000015 BFGS: 126 01:41:32 -1477.231308 0.000006 BFGS: 127 01:41:39 -1477.230911 0.000090 BFGS: 128 01:41:50 -1477.231328 0.000002 BFGS: 129 01:42:01 -1477.231306 0.000002 BFGS: 130 01:42:11 -1477.230898 0.000090 BFGS: 131 01:42:21 -1477.231300 0.000003 BFGS: 132 01:42:32 -1477.231304 0.000001 BFGS: 133 01:42:44 -1477.231305 0.000002 BFGS: 134 01:42:57 -1477.231305 0.000002 BFGS: 135 01:43:09 -1477.230896 0.000090 BFGS: 136 01:43:21 -1477.231312 0.000014 BFGS: 137 01:43:35 -1477.231320 0.000001 BFGS: 138 01:43:46 -1477.231306 0.000002 BFGS: 139 01:44:00 -1477.231310 0.000002 BFGS: 140 01:44:09 -1477.231315 0.000002 BFGS: 141 01:44:20 -1477.230898 0.000090 BFGS: 142 01:44:27 -1477.231311 0.000002 BFGS: 143 01:44:37 -1477.231312 0.000002 BFGS: 144 01:44:47 -1477.231321 0.000002 BFGS: 145 01:44:55 -1477.231318 0.000002 BFGS: 146 01:45:04 -1477.231313 0.000001 BFGS: 147 01:45:08 -1477.231317 0.000002 BFGS: 148 01:45:14 -1477.230907 0.000090 BFGS: 149 01:45:25 -1477.231319 0.000002 BFGS: 150 01:45:37 -1477.230906 0.000090 BFGS: 151 01:45:44 -1477.231317 0.000002 BFGS: 152 01:45:53 -1477.231320 0.000002 BFGS: 153 01:46:02 -1477.231314 0.000002 BFGS: 154 01:46:13 -1477.230907 0.000090 BFGS: 155 01:46:28 -1477.231317 0.000002 BFGS: 156 01:46:35 -1477.231320 0.000002 BFGS: 157 01:46:38 -1477.231316 0.000002 BFGS: 158 01:46:39 -1477.231317 0.000002 BFGS: 159 01:46:41 -1477.231317 0.000002 BFGS: 160 01:46:45 -1477.231319 0.000002 BFGS: 161 01:46:55 -1477.230902 0.000090 BFGS: 162 01:46:58 -1477.231320 0.000002 BFGS: 163 01:47:00 -1477.231316 0.000002 BFGS: 164 01:47:04 -1477.231317 0.000002 BFGS: 165 01:47:10 -1477.231317 0.000002 BFGS: 166 01:47:18 -1477.230907 0.000090 BFGS: 167 01:47:25 -1477.231316 0.000002 BFGS: 168 01:47:33 -1477.231319 0.000002 BFGS: 169 01:47:37 -1477.230905 0.000090 BFGS: 170 01:47:40 -1477.231315 0.000002 BFGS: 171 01:47:49 -1477.231320 0.000002 BFGS: 172 01:47:54 -1477.231316 0.000002 BFGS: 173 01:47:59 -1477.231319 0.000002 BFGS: 174 01:48:06 -1477.231317 0.000002 BFGS: 175 01:48:10 -1477.230904 0.000090 BFGS: 176 01:48:13 -1477.231316 0.000002 BFGS: 177 01:48:14 -1477.231319 0.000002 BFGS: 178 01:48:18 -1477.231316 0.000002 BFGS: 179 01:48:24 -1477.231317 0.000002 BFGS: 180 01:48:27 -1477.231317 0.000002 BFGS: 181 01:48:31 -1477.231319 0.000002 BFGS: 182 01:48:33 -1477.231318 0.000002 BFGS: 183 01:48:35 -1477.231317 0.000002 BFGS: 184 01:48:38 -1477.230906 0.000090 BFGS: 185 01:48:44 -1477.231316 0.000002 BFGS: 186 01:48:50 -1477.231317 0.000002 BFGS: 187 01:48:55 -1477.231317 0.000002 BFGS: 188 01:49:00 -1477.230904 0.000090 BFGS: 189 01:49:06 -1477.230904 0.000090 BFGS: 190 01:49:08 -1477.231317 0.000002 BFGS: 191 01:49:10 -1477.231317 0.000002 BFGS: 192 01:49:11 -1477.231319 0.000002 BFGS: 193 01:49:13 -1477.231317 0.000002 BFGS: 194 01:49:19 -1477.231318 0.000002 BFGS: 195 01:49:25 -1477.231319 0.000002 BFGS: 196 01:49:31 -1477.231317 0.000002 BFGS: 197 01:49:32 -1477.231317 0.000002 BFGS: 198 01:49:33 -1477.231317 0.000002 BFGS: 199 01:49:35 -1477.231317 0.000002 BFGS: 200 01:49:41 -1477.230905 0.000090 BFGS: 201 01:49:44 -1477.231316 0.000002 BFGS: 202 01:49:48 -1477.231317 0.000002 BFGS: 203 01:49:50 -1477.230908 0.000090 BFGS: 204 01:49:51 -1477.231315 0.000002 BFGS: 205 01:49:53 -1477.231317 0.000002 BFGS: 206 01:49:54 -1477.231317 0.000002 BFGS: 207 01:49:58 -1477.231319 0.000002 BFGS: 208 01:50:00 -1477.231318 0.000002 BFGS: 209 01:50:02 -1477.231317 0.000002 BFGS: 210 01:50:03 -1477.231319 0.000002 BFGS: 211 01:50:04 -1477.231317 0.000002 BFGS: 212 01:50:05 -1477.231317 0.000002 BFGS: 213 01:50:06 -1477.231320 0.000002 BFGS: 214 01:50:09 -1477.231315 0.000002 BFGS: 215 01:50:09 -1477.231319 0.000002 BFGS: 216 01:50:11 -1477.231317 0.000002 BFGS: 217 01:50:16 -1477.231317 0.000002 BFGS: 218 01:50:19 -1477.230908 0.000090 BFGS: 219 01:50:24 -1477.231314 0.000002 BFGS: 220 01:50:27 -1477.230905 0.000090 BFGS: 221 01:50:29 -1477.231318 0.000002 BFGS: 222 01:50:34 -1477.230905 0.000090 BFGS: 223 01:50:36 -1477.231316 0.000002 BFGS: 224 01:50:37 -1477.231319 0.000002 BFGS: 225 01:50:42 -1477.230904 0.000090 BFGS: 226 01:50:46 -1477.231317 0.000002 BFGS: 227 01:50:49 -1477.231317 0.000002 BFGS: 228 01:50:50 -1477.231319 0.000002 BFGS: 229 01:50:50 -1477.230906 0.000090 BFGS: 230 01:50:52 -1477.231314 0.000002 BFGS: 231 01:50:53 -1477.231317 0.000002 BFGS: 232 01:50:53 -1477.230907 0.000090 BFGS: 233 01:50:55 -1477.231318 0.000002 BFGS: 234 01:50:57 -1477.231317 0.000002 BFGS: 235 01:50:58 -1477.231317 0.000002 BFGS: 236 01:50:58 -1477.231319 0.000002 BFGS: 237 01:50:59 -1477.231317 0.000002 BFGS: 238 01:51:01 -1477.230904 0.000090 BFGS: 239 01:51:02 -1477.230905 0.000090 BFGS: 240 01:51:03 -1477.231317 0.000002 BFGS: 241 01:51:04 -1477.231317 0.000002 BFGS: 242 01:51:05 -1477.231320 0.000002 BFGS: 243 01:51:06 -1477.231317 0.000002 BFGS: 244 01:51:08 -1477.231319 0.000002 BFGS: 245 01:51:08 -1477.230902 0.000090 BFGS: 246 01:51:09 -1477.231318 0.000002 BFGS: 247 01:51:11 -1477.230905 0.000090 BFGS: 248 01:51:12 -1477.231316 0.000002 BFGS: 249 01:51:13 -1477.231319 0.000002 BFGS: 250 01:51:14 -1477.230904 0.000090 BFGS: 251 01:51:16 -1477.231317 0.000002 BFGS: 252 01:51:18 -1477.230905 0.000090 BFGS: 253 01:51:19 -1477.231318 0.000002 BFGS: 254 01:51:23 -1477.231317 0.000002 BFGS: 255 01:51:24 -1477.231319 0.000002 BFGS: 256 01:51:27 -1477.230905 0.000090 BFGS: 257 01:51:29 -1477.231316 0.000002 BFGS: 258 01:51:30 -1477.231317 0.000002 BFGS: 259 01:51:34 -1477.231319 0.000002 BFGS: 260 01:51:35 -1477.231317 0.000002 BFGS: 261 01:51:36 -1477.231317 0.000002 BFGS: 262 01:51:37 -1477.231320 0.000002 BFGS: 263 01:51:37 -1477.230905 0.000090 BFGS: 264 01:51:38 -1477.231313 0.000002 BFGS: 265 01:51:40 -1477.231319 0.000002 BFGS: 266 01:51:42 -1477.230905 0.000090 BFGS: 267 01:51:43 -1477.231318 0.000002 BFGS: 268 01:51:44 -1477.231317 0.000002 BFGS: 269 01:51:46 -1477.230906 0.000090 BFGS: 270 01:51:48 -1477.231316 0.000002 BFGS: 271 01:51:49 -1477.230905 0.000090 BFGS: 272 01:51:49 -1477.230903 0.000090 BFGS: 273 01:51:51 -1477.230905 0.000090 BFGS: 274 01:51:52 -1477.230904 0.000090 BFGS: 275 01:51:53 -1477.231317 0.000002 BFGS: 276 01:51:54 -1477.231317 0.000002 BFGS: 277 01:51:55 -1477.231317 0.000002 BFGS: 278 01:51:55 -1477.231319 0.000002 BFGS: 279 01:51:57 -1477.230906 0.000090 BFGS: 280 01:52:01 -1477.230902 0.000090 BFGS: 281 01:52:02 -1477.231317 0.000002 BFGS: 282 01:52:03 -1477.231317 0.000002 BFGS: 283 01:52:05 -1477.231319 0.000002 BFGS: 284 01:52:06 -1477.231318 0.000002 BFGS: 285 01:52:10 -1477.231317 0.000002 BFGS: 286 01:52:11 -1477.230907 0.000090 BFGS: 287 01:52:12 -1477.231315 0.000002 BFGS: 288 01:52:15 -1477.231317 0.000002 BFGS: 289 01:52:24 -1477.231317 0.000002 BFGS: 290 01:52:26 -1477.231319 0.000002 BFGS: 291 01:52:29 -1477.231317 0.000002 BFGS: 292 01:52:33 -1477.231318 0.000002 BFGS: 293 01:52:40 -1477.231319 0.000002 BFGS: 294 01:52:51 -1477.231317 0.000002 BFGS: 295 01:53:02 -1477.231317 0.000002 BFGS: 296 01:53:13 -1477.231320 0.000002 BFGS: 297 01:53:16 -1477.231314 0.000002 BFGS: 298 01:53:18 -1477.231319 0.000002 BFGS: 299 01:53:20 -1477.231317 0.000002 BFGS: 300 01:53:22 -1477.231317 0.000002 BFGS: 301 01:53:26 -1477.231320 0.000002 BFGS: 302 01:53:27 -1477.231317 0.000002 BFGS: 303 01:53:28 -1477.231317 0.000002 BFGS: 304 01:53:29 -1477.231319 0.000002 BFGS: 305 01:53:29 -1477.231316 0.000002 BFGS: 306 01:53:35 -1477.230907 0.000090 BFGS: 307 01:53:39 -1477.231316 0.000002 BFGS: 308 01:53:40 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-1477.230905 0.000090 BFGS: 1988 02:18:36 -1477.230905 0.000090 BFGS: 1989 02:18:36 -1477.231318 0.000002 BFGS: 1990 02:18:37 -1477.230907 0.000090 BFGS: 1991 02:18:40 -1477.231316 0.000002 BFGS: 1992 02:18:41 -1477.231317 0.000002 BFGS: 1993 02:18:42 -1477.231316 0.000002 BFGS: 1994 02:18:46 -1477.231319 0.000002 BFGS: 1995 02:18:50 -1477.231317 0.000002 BFGS: 1996 02:18:51 -1477.230905 0.000090 BFGS: 1997 02:18:51 -1477.231319 0.000002 BFGS: 1998 02:18:52 -1477.230907 0.000090 BFGS: 1999 02:18:53 -1477.230904 0.000090 BFGS: 2000 02:18:53 -1477.231318 0.000002 BFGS: 2001 02:18:54 -1477.231317 0.000002 BFGS: 2002 02:18:55 -1477.230907 0.000090 BFGS: 2003 02:18:55 -1477.231318 0.000002 BFGS: 2004 02:18:56 -1477.231317 0.000002 BFGS: 2005 02:18:56 -1477.231317 0.000002 BFGS: 2006 02:18:56 -1477.231317 0.000002 BFGS: 2007 02:18:57 -1477.231317 0.000002 BFGS: 2008 02:18:57 -1477.231317 0.000002 BFGS: 2009 02:18:58 -1477.231320 0.000002 BFGS: 2010 02:18:59 -1477.231317 0.000002 BFGS: 2011 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-1477.230903 0.000088 BFGS: 9683 03:12:29 -1477.231316 0.000003 BFGS: 9684 03:12:29 -1477.231318 0.000003 BFGS: 9685 03:12:29 -1477.231315 0.000003 BFGS: 9686 03:12:30 -1477.231318 0.000003 BFGS: 9687 03:12:31 -1477.231315 0.000003 BFGS: 9688 03:12:31 -1477.231319 0.000003 BFGS: 9689 03:12:31 -1477.231314 0.000003 BFGS: 9690 03:12:33 -1477.231319 0.000003 BFGS: 9691 03:12:39 -1477.231314 0.000003 BFGS: 9692 03:12:39 -1477.230907 0.000088 BFGS: 9693 03:12:40 -1477.231314 0.000003 BFGS: 9694 03:12:40 -1477.231316 0.000003 BFGS: 9695 03:12:40 -1477.231318 0.000003 BFGS: 9696 03:12:41 -1477.230902 0.000088 BFGS: 9697 03:12:41 -1477.231317 0.000003 BFGS: 9698 03:12:41 -1477.230904 0.000088 BFGS: 9699 03:12:42 -1477.231315 0.000003 BFGS: 9700 03:12:42 -1477.231318 0.000003 BFGS: 9701 03:12:42 -1477.230903 0.000088 BFGS: 9702 03:12:42 -1477.231316 0.000003 BFGS: 9703 03:12:43 -1477.230905 0.000088 BFGS: 9704 03:12:43 -1477.231316 0.000003 BFGS: 9705 03:12:43 -1477.231316 0.000003 BFGS: 9706 03:12:44 -1477.230906 0.000088 BFGS: 9707 03:12:44 -1477.231315 0.000003 BFGS: 9708 03:12:45 -1477.231316 0.000003 BFGS: 9709 03:12:45 -1477.231318 0.000003 BFGS: 9710 03:12:45 -1477.230903 0.000088 BFGS: 9711 03:12:45 -1477.230904 0.000088 BFGS: 9712 03:12:45 -1477.231314 0.000003 BFGS: 9713 03:12:46 -1477.231319 0.000003 BFGS: 9714 03:12:46 -1477.230903 0.000088 BFGS: 9715 03:12:46 -1477.231318 0.000003 BFGS: 9716 03:12:46 -1477.231319 0.000003 BFGS: 9717 03:12:46 -1477.231315 0.000003 BFGS: 9718 03:12:46 -1477.231319 0.000003 BFGS: 9719 03:12:46 -1477.231314 0.000003 BFGS: 9720 03:12:46 -1477.231319 0.000003 BFGS: 9721 03:12:46 -1477.231315 0.000003 BFGS: 9722 03:12:46 -1477.231319 0.000003 BFGS: 9723 03:12:47 -1477.231314 0.000003 BFGS: 9724 03:12:47 -1477.231319 0.000003 BFGS: 9725 03:12:47 -1477.231315 0.000003 BFGS: 9726 03:12:47 -1477.231317 0.000003 BFGS: 9727 03:12:48 -1477.231318 0.000003 BFGS: 9728 03:12:48 -1477.231314 0.000003 BFGS: 9729 03:12:48 -1477.230907 0.000088 BFGS: 9730 03:12:48 -1477.231314 0.000003 BFGS: 9731 03:12:49 -1477.231316 0.000003 BFGS: 9732 03:12:49 -1477.231318 0.000003 BFGS: 9733 03:12:49 -1477.231316 0.000003 BFGS: 9734 03:12:50 -1477.231316 0.000003 BFGS: 9735 03:12:50 -1477.231318 0.000003 BFGS: 9736 03:12:50 -1477.231315 0.000003 BFGS: 9737 03:12:50 -1477.231319 0.000003 BFGS: 9738 03:12:51 -1477.230902 0.000088 BFGS: 9739 03:12:51 -1477.231315 0.000003 BFGS: 9740 03:12:51 -1477.230907 0.000088 BFGS: 9741 03:12:51 -1477.231314 0.000003 BFGS: 9742 03:12:52 -1477.230904 0.000088 BFGS: 9743 03:12:52 -1477.231317 0.000003 BFGS: 9744 03:12:52 -1477.231315 0.000003 BFGS: 9745 03:12:53 -1477.231319 0.000003 BFGS: 9746 03:12:55 -1477.231314 0.000003 BFGS: 9747 03:12:56 -1477.231319 0.000003 BFGS: 9748 03:12:59 -1477.230902 0.000088 BFGS: 9749 03:12:59 -1477.230903 0.000088 BFGS: 9750 03:13:02 -1477.231316 0.000003 BFGS: 9751 03:13:02 -1477.231319 0.000003 BFGS: 9752 03:13:04 -1477.231314 0.000003 BFGS: 9753 03:13:04 -1477.231319 0.000003 BFGS: 9754 03:13:05 -1477.231315 0.000003 BFGS: 9755 03:13:05 -1477.231316 0.000003 BFGS: 9756 03:13:06 -1477.231318 0.000003 BFGS: 9757 03:13:06 -1477.231315 0.000003 BFGS: 9758 03:13:07 -1477.231316 0.000003 BFGS: 9759 03:13:07 -1477.230906 0.000088 BFGS: 9760 03:13:08 -1477.231314 0.000003 BFGS: 9761 03:13:08 -1477.230904 0.000088 BFGS: 9762 03:13:09 -1477.231317 0.000003 BFGS: 9763 03:13:09 -1477.231315 0.000003 BFGS: 9764 03:13:10 -1477.231318 0.000003 BFGS: 9765 03:13:10 -1477.231316 0.000003 BFGS: 9766 03:13:10 -1477.231316 0.000003 BFGS: 9767 03:13:15 -1477.230906 0.000088 BFGS: 9768 03:13:15 -1477.231314 0.000003 BFGS: 9769 03:13:15 -1477.230904 0.000088 BFGS: 9770 03:13:15 -1477.231315 0.000003 BFGS: 9771 03:13:16 -1477.231319 0.000003 BFGS: 9772 03:13:16 -1477.231314 0.000003 BFGS: 9773 03:13:16 -1477.231319 0.000003 BFGS: 9774 03:13:17 -1477.230903 0.000088 BFGS: 9775 03:13:17 -1477.231316 0.000003 BFGS: 9776 03:13:17 -1477.231318 0.000003 BFGS: 9777 03:13:18 -1477.231315 0.000003 BFGS: 9778 03:13:18 -1477.231316 0.000003 BFGS: 9779 03:13:18 -1477.231318 0.000003 BFGS: 9780 03:13:19 -1477.231314 0.000003 BFGS: 9781 03:13:19 -1477.231318 0.000003 BFGS: 9782 03:13:19 -1477.231315 0.000003 BFGS: 9783 03:13:20 -1477.231316 0.000003 BFGS: 9784 03:13:21 -1477.231318 0.000003 BFGS: 9785 03:13:22 -1477.230903 0.000088 BFGS: 9786 03:13:22 -1477.231316 0.000003 BFGS: 9787 03:13:23 -1477.230904 0.000088 BFGS: 9788 03:13:23 -1477.231317 0.000003 BFGS: 9789 03:13:23 -1477.231315 0.000003 BFGS: 9790 03:13:24 -1477.230904 0.000088 BFGS: 9791 03:13:24 -1477.231317 0.000003 BFGS: 9792 03:13:29 -1477.231315 0.000003 BFGS: 9793 03:13:30 -1477.231317 0.000003 BFGS: 9794 03:13:31 -1477.231316 0.000003 BFGS: 9795 03:13:31 -1477.231318 0.000003 BFGS: 9796 03:13:32 -1477.231315 0.000003 BFGS: 9797 03:13:33 -1477.231316 0.000003 BFGS: 9798 03:13:33 -1477.231318 0.000003 BFGS: 9799 03:13:34 -1477.231314 0.000003 BFGS: 9800 03:13:35 -1477.231319 0.000003 BFGS: 9801 03:13:36 -1477.231315 0.000003 BFGS: 9802 03:13:38 -1477.230904 0.000088 BFGS: 9803 03:13:38 -1477.231315 0.000003 BFGS: 9804 03:13:39 -1477.231318 0.000003 BFGS: 9805 03:13:40 -1477.231315 0.000003 BFGS: 9806 03:13:42 -1477.231316 0.000003 BFGS: 9807 03:13:43 -1477.230906 0.000088 BFGS: 9808 03:13:43 -1477.231314 0.000003 BFGS: 9809 03:13:46 -1477.231317 0.000003 BFGS: 9810 03:13:49 -1477.231315 0.000003 BFGS: 9811 03:13:52 -1477.231318 0.000003 BFGS: 9812 03:13:53 -1477.231315 0.000003 BFGS: 9813 03:13:54 -1477.231316 0.000003 BFGS: 9814 03:13:54 -1477.231318 0.000003 BFGS: 9815 03:13:57 -1477.231315 0.000003 BFGS: 9816 03:13:58 -1477.230904 0.000088 BFGS: 9817 03:13:59 -1477.231315 0.000003 BFGS: 9818 03:14:00 -1477.231318 0.000003 BFGS: 9819 03:14:01 -1477.231315 0.000003 BFGS: 9820 03:14:01 -1477.231316 0.000003 BFGS: 9821 03:14:02 -1477.230906 0.000088 BFGS: 9822 03:14:02 -1477.231314 0.000003 BFGS: 9823 03:14:03 -1477.231316 0.000003 BFGS: 9824 03:14:03 -1477.230906 0.000088 BFGS: 9825 03:14:03 -1477.231314 0.000003 BFGS: 9826 03:14:04 -1477.231316 0.000003 BFGS: 9827 03:14:04 -1477.231318 0.000003 BFGS: 9828 03:14:05 -1477.231314 0.000003 BFGS: 9829 03:14:05 -1477.230906 0.000088 BFGS: 9830 03:14:05 -1477.231313 0.000003 BFGS: 9831 03:14:06 -1477.231316 0.000003 BFGS: 9832 03:14:06 -1477.231318 0.000003 BFGS: 9833 03:14:07 -1477.230903 0.000088 BFGS: 9834 03:14:07 -1477.231315 0.000003 BFGS: 9835 03:14:08 -1477.231317 0.000003 BFGS: 9836 03:14:11 -1477.231314 0.000003 BFGS: 9837 03:14:11 -1477.231319 0.000003 BFGS: 9838 03:14:12 -1477.230903 0.000088 BFGS: 9839 03:14:12 -1477.231316 0.000003 BFGS: 9840 03:14:12 -1477.231318 0.000003 BFGS: 9841 03:14:14 -1477.230903 0.000088 BFGS: 9842 03:14:14 -1477.231316 0.000003 BFGS: 9843 03:14:17 -1477.231316 0.000003 BFGS: 9844 03:14:18 -1477.231318 0.000003 BFGS: 9845 03:14:19 -1477.231314 0.000003 BFGS: 9846 03:14:19 -1477.231319 0.000003 BFGS: 9847 03:14:19 -1477.231315 0.000003 BFGS: 9848 03:14:20 -1477.231316 0.000003 BFGS: 9849 03:14:20 -1477.231318 0.000003 BFGS: 9850 03:14:20 -1477.230903 0.000088 BFGS: 9851 03:14:21 -1477.230903 0.000088 BFGS: 9852 03:14:21 -1477.231315 0.000003 BFGS: 9853 03:14:21 -1477.230906 0.000088 BFGS: 9854 03:14:22 -1477.231315 0.000003 BFGS: 9855 03:14:22 -1477.231316 0.000003 BFGS: 9856 03:14:23 -1477.230905 0.000088 BFGS: 9857 03:14:24 -1477.231316 0.000003 BFGS: 9858 03:14:24 -1477.231316 0.000003 BFGS: 9859 03:14:27 -1477.231316 0.000003 BFGS: 9860 03:14:29 -1477.231318 0.000003 BFGS: 9861 03:14:29 -1477.231315 0.000003 BFGS: 9862 03:14:30 -1477.230904 0.000088 BFGS: 9863 03:14:31 -1477.231318 0.000003 BFGS: 9864 03:14:31 -1477.231315 0.000003 BFGS: 9865 03:14:31 -1477.230904 0.000088 BFGS: 9866 03:14:33 -1477.231318 0.000003 BFGS: 9867 03:14:35 -1477.231316 0.000003 BFGS: 9868 03:14:35 -1477.231316 0.000003 BFGS: 9869 03:14:36 -1477.231316 0.000003 BFGS: 9870 03:14:36 -1477.230906 0.000088 BFGS: 9871 03:14:36 -1477.231315 0.000003 BFGS: 9872 03:14:37 -1477.231319 0.000003 BFGS: 9873 03:14:38 -1477.230902 0.000088 BFGS: 9874 03:14:38 -1477.231319 0.000003 BFGS: 9875 03:14:38 -1477.231315 0.000003 BFGS: 9876 03:14:39 -1477.230904 0.000088 BFGS: 9877 03:14:40 -1477.231319 0.000003 BFGS: 9878 03:14:40 -1477.231314 0.000003 BFGS: 9879 03:14:41 -1477.231317 0.000003 BFGS: 9880 03:14:41 -1477.230904 0.000088 BFGS: 9881 03:14:41 -1477.231317 0.000003 BFGS: 9882 03:14:42 -1477.231316 0.000003 BFGS: 9883 03:14:42 -1477.231316 0.000003 BFGS: 9884 03:14:43 -1477.231319 0.000003 BFGS: 9885 03:14:45 -1477.231314 0.000003 BFGS: 9886 03:14:46 -1477.231316 0.000003 BFGS: 9887 03:14:46 -1477.231317 0.000003 BFGS: 9888 03:14:46 -1477.231316 0.000003 BFGS: 9889 03:14:48 -1477.230906 0.000088 BFGS: 9890 03:14:49 -1477.230902 0.000088 BFGS: 9891 03:14:51 -1477.230906 0.000088 BFGS: 9892 03:14:51 -1477.231315 0.000003 BFGS: 9893 03:14:51 -1477.230906 0.000088 BFGS: 9894 03:14:52 -1477.231315 0.000003 BFGS: 9895 03:14:52 -1477.231317 0.000003 BFGS: 9896 03:14:52 -1477.231317 0.000003 BFGS: 9897 03:14:53 -1477.231315 0.000003 BFGS: 9898 03:14:54 -1477.231319 0.000003 BFGS: 9899 03:14:54 -1477.230902 0.000088 BFGS: 9900 03:14:55 -1477.231319 0.000003 BFGS: 9901 03:14:56 -1477.231315 0.000003 BFGS: 9902 03:14:57 -1477.231316 0.000003 BFGS: 9903 03:14:58 -1477.231316 0.000003 BFGS: 9904 03:14:58 -1477.231316 0.000003 BFGS: 9905 03:14:58 -1477.231318 0.000003 BFGS: 9906 03:14:58 -1477.230903 0.000088 BFGS: 9907 03:14:58 -1477.231319 0.000003 BFGS: 9908 03:14:59 -1477.231314 0.000003 BFGS: 9909 03:15:00 -1477.231316 0.000003 BFGS: 9910 03:15:00 -1477.231317 0.000003 BFGS: 9911 03:15:00 -1477.231316 0.000003 BFGS: 9912 03:15:01 -1477.231318 0.000003 BFGS: 9913 03:15:01 -1477.231315 0.000003 BFGS: 9914 03:15:02 -1477.231316 0.000003 BFGS: 9915 03:15:02 -1477.231317 0.000003 BFGS: 9916 03:15:02 -1477.231316 0.000003 BFGS: 9917 03:15:03 -1477.231318 0.000003 BFGS: 9918 03:15:03 -1477.231315 0.000003 BFGS: 9919 03:15:03 -1477.230904 0.000088 BFGS: 9920 03:15:03 -1477.231318 0.000003 BFGS: 9921 03:15:04 -1477.231314 0.000003 BFGS: 9922 03:15:04 -1477.231317 0.000003 BFGS: 9923 03:15:04 -1477.231316 0.000003 BFGS: 9924 03:15:04 -1477.230903 0.000088 BFGS: 9925 03:15:04 -1477.231319 0.000003 BFGS: 9926 03:15:05 -1477.231314 0.000003 BFGS: 9927 03:15:05 -1477.231317 0.000003 BFGS: 9928 03:15:05 -1477.230904 0.000088 BFGS: 9929 03:15:05 -1477.230906 0.000088 BFGS: 9930 03:15:05 -1477.231316 0.000003 BFGS: 9931 03:15:05 -1477.231316 0.000003 BFGS: 9932 03:15:06 -1477.230903 0.000088 BFGS: 9933 03:15:06 -1477.231319 0.000003 BFGS: 9934 03:15:06 -1477.231315 0.000003 BFGS: 9935 03:15:07 -1477.230904 0.000088 BFGS: 9936 03:15:07 -1477.230907 0.000088 BFGS: 9937 03:15:07 -1477.231314 0.000003 BFGS: 9938 03:15:08 -1477.230907 0.000088 BFGS: 9939 03:15:09 -1477.231315 0.000003 BFGS: 9940 03:15:09 -1477.231317 0.000003 BFGS: 9941 03:15:10 -1477.231316 0.000003 BFGS: 9942 03:15:10 -1477.231315 0.000003 BFGS: 9943 03:15:11 -1477.231319 0.000003 BFGS: 9944 03:15:11 -1477.231314 0.000003 BFGS: 9945 03:15:12 -1477.231317 0.000003 BFGS: 9946 03:15:12 -1477.231317 0.000003 BFGS: 9947 03:15:12 -1477.231316 0.000003 BFGS: 9948 03:15:12 -1477.231318 0.000003 BFGS: 9949 03:15:12 -1477.231315 0.000003 BFGS: 9950 03:15:12 -1477.231317 0.000003 BFGS: 9951 03:15:12 -1477.231316 0.000003 BFGS: 9952 03:15:12 -1477.231316 0.000003 BFGS: 9953 03:15:12 -1477.231319 0.000003 BFGS: 9954 03:15:12 -1477.231314 0.000003 BFGS: 9955 03:15:12 -1477.231316 0.000003 BFGS: 9956 03:15:12 -1477.230904 0.000088 BFGS: 9957 03:15:12 -1477.231317 0.000003 BFGS: 9958 03:15:13 -1477.231317 0.000003 BFGS: 9959 03:15:13 -1477.231317 0.000003 BFGS: 9960 03:15:13 -1477.230903 0.000088 BFGS: 9961 03:15:15 -1477.231319 0.000003 BFGS: 9962 03:15:20 -1477.231314 0.000003 BFGS: 9963 03:15:21 -1477.231317 0.000003 BFGS: 9964 03:15:22 -1477.230904 0.000088 BFGS: 9965 03:15:23 -1477.231318 0.000003 BFGS: 9966 03:15:23 -1477.230904 0.000088 BFGS: 9967 03:15:24 -1477.231318 0.000003 BFGS: 9968 03:15:24 -1477.231314 0.000003 BFGS: 9969 03:15:24 -1477.230904 0.000088 BFGS: 9970 03:15:25 -1477.231319 0.000003 BFGS: 9971 03:15:25 -1477.231314 0.000003 BFGS: 9972 03:15:25 -1477.231317 0.000003 BFGS: 9973 03:15:26 -1477.231317 0.000003 BFGS: 9974 03:15:26 -1477.231316 0.000003 BFGS: 9975 03:15:27 -1477.231318 0.000003 BFGS: 9976 03:15:27 -1477.231314 0.000003 BFGS: 9977 03:15:28 -1477.231316 0.000003 BFGS: 9978 03:15:30 -1477.230905 0.000088 BFGS: 9979 03:15:30 -1477.231317 0.000003 BFGS: 9980 03:15:30 -1477.230904 0.000088 BFGS: 9981 03:15:30 -1477.231318 0.000003 BFGS: 9982 03:15:31 -1477.231314 0.000003 BFGS: 9983 03:15:31 -1477.231317 0.000003 BFGS: 9984 03:15:31 -1477.231316 0.000003 BFGS: 9985 03:15:31 -1477.230906 0.000088 BFGS: 9986 03:15:31 -1477.231315 0.000003 BFGS: 9987 03:15:32 -1477.231316 0.000003 BFGS: 9988 03:15:32 -1477.231317 0.000003 BFGS: 9989 03:15:32 -1477.231316 0.000003 BFGS: 9990 03:15:33 -1477.231316 0.000003 BFGS: 9991 03:15:33 -1477.231318 0.000003 BFGS: 9992 03:15:33 -1477.231315 0.000003 BFGS: 9993 03:15:33 -1477.231317 0.000003 BFGS: 9994 03:15:33 -1477.231316 0.000003 BFGS: 9995 03:15:34 -1477.231316 0.000003 BFGS: 9996 03:15:34 -1477.231319 0.000003 BFGS: 9997 03:15:34 -1477.231314 0.000003 BFGS: 9998 03:15:34 -1477.230904 0.000088 BFGS: 9999 03:15:34 -1477.231318 0.000003 BFGS: 10000 03:15:34 -1477.230903 0.000088 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.607206647041905e-05 eV/Angstrom Maximum stress component: 1.1177977827883851e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.90241536e-01 0.00000000e+00 0.00000000e+00] [7.09758464e-01 0.00000000e+00 1.00000000e+00] [7.90241536e-01 5.00000000e-01 5.00000000e-01] [2.09758464e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.47337949e-01 1.00000000e+00] [1.00000000e+00 7.52662051e-01 1.00000000e+00] [5.00000000e-01 7.47337949e-01 5.00000000e-01] [5.00000000e-01 2.52662051e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.04005435e-01 6.70703360e-01] [1.00000000e+00 2.95994565e-01 6.70703360e-01] [1.00000000e+00 7.04005435e-01 3.29296640e-01] [1.00000000e+00 2.95994565e-01 3.29296640e-01] [5.00000000e-01 2.04005435e-01 1.70703360e-01] [5.00000000e-01 7.95994565e-01 1.70703360e-01] [5.00000000e-01 2.04005435e-01 8.29296640e-01] [5.00000000e-01 7.95994565e-01 8.29296640e-01] [7.16004748e-01 6.59732241e-01 1.00000000e+00] [2.83995252e-01 3.40267759e-01 1.00000000e+00] [2.83995252e-01 6.59732241e-01 1.00000000e+00] [7.16004748e-01 3.40267759e-01 1.00000000e+00] [2.16004748e-01 1.59732241e-01 5.00000000e-01] [7.83995252e-01 8.40267759e-01 5.00000000e-01] [7.83995252e-01 1.59732241e-01 5.00000000e-01] [2.16004748e-01 8.40267759e-01 5.00000000e-01] [4.07129297e-01 1.06765873e-01 1.00000000e+00] [5.92870703e-01 8.93234127e-01 1.00000000e+00] [5.92870703e-01 1.06765873e-01 1.00000000e+00] [4.07129297e-01 8.93234127e-01 1.00000000e+00] [9.07129297e-01 6.06765873e-01 5.00000000e-01] [9.28707033e-02 3.93234127e-01 5.00000000e-01] [9.28707033e-02 6.06765873e-01 5.00000000e-01] [9.07129297e-01 3.93234127e-01 5.00000000e-01] [5.92807021e-01 6.83250389e-01 7.50048119e-01] [4.07192979e-01 3.16749611e-01 7.50048119e-01] [4.07192979e-01 6.83250389e-01 2.49951881e-01] [5.92807021e-01 3.16749611e-01 2.49951881e-01] [9.28070213e-02 1.83250389e-01 2.50048119e-01] [9.07192979e-01 8.16749611e-01 2.50048119e-01] [9.07192979e-01 1.83250389e-01 7.49951881e-01] [9.28070213e-02 8.16749611e-01 7.49951881e-01] [4.07192979e-01 3.16749611e-01 2.49951881e-01] [5.92807021e-01 6.83250389e-01 2.49951881e-01] [5.92807021e-01 3.16749611e-01 7.50048119e-01] [4.07192979e-01 6.83250389e-01 7.50048119e-01] [9.07192979e-01 8.16749611e-01 7.49951881e-01] [9.28070213e-02 1.83250389e-01 7.49951881e-01] [9.28070213e-02 8.16749611e-01 2.50048119e-01] [9.07192979e-01 1.83250389e-01 2.50048119e-01] [2.49578206e-01 1.16977921e-01 1.71157194e-01] [7.50421794e-01 8.83022079e-01 1.71157194e-01] [7.50421794e-01 1.16977921e-01 8.28842806e-01] [2.49578206e-01 8.83022079e-01 8.28842806e-01] [7.49578206e-01 6.16977921e-01 6.71157194e-01] [2.50421794e-01 3.83022079e-01 6.71157194e-01] [2.50421794e-01 6.16977921e-01 3.28842806e-01] [7.49578206e-01 3.83022079e-01 3.28842806e-01] [7.50421794e-01 8.83022079e-01 8.28842806e-01] [2.49578206e-01 1.16977921e-01 8.28842806e-01] [2.49578206e-01 8.83022079e-01 1.71157194e-01] [7.50421794e-01 1.16977921e-01 1.71157194e-01] [2.50421794e-01 3.83022079e-01 3.28842806e-01] [7.49578206e-01 6.16977921e-01 3.28842806e-01] [7.49578206e-01 3.83022079e-01 6.71157194e-01] [2.50421794e-01 6.16977921e-01 6.71157194e-01] [1.00000000e+00 6.53476070e-01 5.00000000e-01] [1.00000000e+00 3.46523930e-01 5.00000000e-01] [5.00000000e-01 1.53476070e-01 1.00000000e+00] [5.00000000e-01 8.46523930e-01 1.00000000e+00] [1.00000000e+00 2.27354753e-01 2.06389589e-01] [1.00000000e+00 7.72645247e-01 2.06389589e-01] [0.00000000e+00 2.27354753e-01 7.93610411e-01] [1.62847783e-32 7.72645247e-01 7.93610411e-01] [5.00000000e-01 7.27354753e-01 7.06389589e-01] [5.00000000e-01 2.72645247e-01 7.06389589e-01] [5.00000000e-01 7.27354753e-01 2.93610411e-01] [5.00000000e-01 2.72645247e-01 2.93610411e-01] [2.99090486e-01 8.32956556e-02 1.00000000e+00] [7.00909514e-01 9.16704344e-01 1.00000000e+00] [7.00909514e-01 8.32956556e-02 1.00000000e+00] [2.99090486e-01 9.16704344e-01 1.00000000e+00] [7.99090486e-01 5.83295656e-01 5.00000000e-01] [2.00909514e-01 4.16704344e-01 5.00000000e-01] [2.00909514e-01 5.83295656e-01 5.00000000e-01] [7.99090486e-01 4.16704344e-01 5.00000000e-01] [2.02462046e-01 1.75438474e-01 2.93365432e-01] [7.97537954e-01 8.24561526e-01 2.93365432e-01] [7.97537954e-01 1.75438474e-01 7.06634568e-01] [2.02462046e-01 8.24561526e-01 7.06634568e-01] [7.02462046e-01 6.75438474e-01 7.93365432e-01] [2.97537954e-01 3.24561526e-01 7.93365432e-01] [2.97537954e-01 6.75438474e-01 2.06634568e-01] [7.02462046e-01 3.24561526e-01 2.06634568e-01] [7.97537954e-01 8.24561526e-01 7.06634568e-01] [2.02462046e-01 1.75438474e-01 7.06634568e-01] [2.02462046e-01 8.24561526e-01 2.93365432e-01] [7.97537954e-01 1.75438474e-01 2.93365432e-01] [2.97537954e-01 3.24561526e-01 2.06634568e-01] [7.02462046e-01 6.75438474e-01 2.06634568e-01] [7.02462046e-01 3.24561526e-01 7.93365432e-01] [2.97537954e-01 6.75438474e-01 7.93365432e-01]] cellpar = Cell([[14.425981429828646, 1.5876659738163357e-30, 1.8857549445563647e-16], [-7.147936223070461e-31, 19.278026531093627, 7.686500898076691e-17], [3.954121138660917e-31, -1.5119652721180473e-17, 7.632781016417313]]) forces = [[-2.49886719e-05 -2.75015355e-36 -3.26650299e-22] [ 2.49886719e-05 2.75015355e-36 3.26650299e-22] [-2.49886719e-05 -2.75015355e-36 -3.26650299e-22] [ 2.49886719e-05 2.75015355e-36 3.26650299e-22] [ 1.80279044e-37 -4.86213654e-06 -1.93862255e-23] [-1.80279044e-37 4.86213654e-06 1.93862255e-23] [ 1.80279044e-37 -4.86213654e-06 -1.93862285e-23] [-1.80279044e-37 4.86213654e-06 1.93862247e-23] [-5.34593569e-21 6.37856392e-23 1.51528523e-22] [ 3.81852549e-21 -1.59464098e-22 -5.05095078e-22] [ 3.05482039e-21 -1.27571278e-22 -1.01019016e-22] [ 7.63705098e-21 -1.91356918e-22 5.05095078e-23] [ 2.29111529e-21 -1.91356918e-22 -1.51528523e-22] [-2.29111529e-21 3.18928196e-23 -2.98221482e-38] [-1.52741020e-21 2.55142557e-22 2.02038031e-22] [ 3.05482039e-21 6.37856392e-23 -5.05095078e-23] [-5.68619961e-38 3.45696903e-06 1.37663878e-06] [ 1.99494059e-37 -3.45696903e-06 1.37663878e-06] [-1.99494059e-37 3.45696903e-06 -1.37663878e-06] [ 7.11255855e-31 -3.45696903e-06 -1.37663878e-06] [-5.68619961e-38 3.45696903e-06 1.37663878e-06] [ 1.99494059e-37 -3.45696903e-06 1.37663878e-06] [-1.99494059e-37 3.45696903e-06 -1.37663878e-06] [ 5.68619961e-38 -3.45696903e-06 -1.37663878e-06] [ 3.72044173e-05 1.11552803e-05 5.30811870e-22] [-3.72044173e-05 -1.11552803e-05 -5.30811873e-22] [-3.72044173e-05 1.11552803e-05 -4.41855590e-22] [ 3.72044173e-05 -1.11552803e-05 4.41855594e-22] [ 3.72044173e-05 1.11552803e-05 5.30811870e-22] [-3.72044173e-05 -1.11552803e-05 -5.30811870e-22] [-3.72044173e-05 1.11552803e-05 -4.41855594e-22] [ 3.72044173e-05 -1.11552803e-05 4.41855594e-22] [-5.44764391e-05 -3.85023551e-06 -7.27464073e-22] [ 5.44764391e-05 3.85023551e-06 7.27464074e-22] [ 5.44764391e-05 -3.85023551e-06 6.96760890e-22] [-5.44764391e-05 3.85023551e-06 -6.96760890e-22] [-5.44764391e-05 -3.85023551e-06 -7.27464073e-22] [ 5.44764391e-05 3.85023551e-06 7.27464073e-22] [ 5.44764391e-05 -3.85023551e-06 6.96760890e-22] [-5.44764391e-05 3.85023551e-06 -6.96760890e-22] [ 6.50536904e-05 4.67534700e-06 2.31324723e-06] [-6.50536904e-05 -4.67534700e-06 2.31324723e-06] [-6.50536904e-05 4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 -4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 4.67534700e-06 2.31324723e-06] [-6.50536904e-05 -4.67534700e-06 2.31324723e-06] [-6.50536904e-05 4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 -4.67534700e-06 -2.31324723e-06] [-6.50536904e-05 -4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 -4.67534700e-06 2.31324723e-06] [-6.50536904e-05 4.67534700e-06 2.31324723e-06] [-6.50536904e-05 -4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 4.67534700e-06 -2.31324723e-06] [ 6.50536904e-05 -4.67534700e-06 2.31324723e-06] [-6.50536904e-05 4.67534700e-06 2.31324723e-06] [ 7.47345269e-07 1.42741720e-06 1.38629654e-06] [-7.47345269e-07 -1.42741720e-06 1.38629654e-06] [-7.47345269e-07 1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 -1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 1.42741720e-06 1.38629654e-06] [-7.47345269e-07 -1.42741720e-06 1.38629654e-06] [-7.47345269e-07 1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 -1.42741720e-06 -1.38629654e-06] [-7.47345269e-07 -1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 -1.42741720e-06 1.38629654e-06] [-7.47345269e-07 1.42741720e-06 1.38629654e-06] [-7.47345269e-07 -1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 1.42741720e-06 -1.38629654e-06] [ 7.47345269e-07 -1.42741720e-06 1.38629654e-06] [-7.47345269e-07 1.42741720e-06 1.38629654e-06] [-3.88392057e-37 1.04749569e-05 4.17655642e-23] [ 3.88392057e-37 -1.04749569e-05 -4.17655642e-23] [-3.88392057e-37 1.04749569e-05 4.17655642e-23] [ 3.88392057e-37 -1.04749569e-05 -4.17655646e-23] [-5.69004563e-30 -6.36122260e-06 1.00018138e-05] [ 2.84502347e-30 6.36122260e-06 1.00018138e-05] [-2.82276195e-37 -6.36122260e-06 -1.00018138e-05] [-7.54000968e-37 6.36122260e-06 -1.00018138e-05] [-5.69004563e-30 -6.36122260e-06 1.00018138e-05] [ 2.84502347e-30 6.36122260e-06 1.00018138e-05] [-2.82276195e-37 -6.36122260e-06 -1.00018138e-05] [-7.54000968e-37 6.36122260e-06 -1.00018138e-05] [ 6.93264678e-05 -1.41963128e-05 8.49627799e-22] [-6.93264678e-05 1.41963128e-05 -8.49627806e-22] [-6.93264678e-05 -1.41963128e-05 -9.62834378e-22] [ 6.93264678e-05 1.41963128e-05 9.62834384e-22] [ 6.93264678e-05 -1.41963128e-05 8.49627806e-22] [-6.93264678e-05 1.41963128e-05 -8.49627806e-22] [-6.93264678e-05 -1.41963128e-05 -9.62834372e-22] [ 6.93264678e-05 1.41963128e-05 9.62834384e-22] [-8.60720665e-05 -1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 -1.50440452e-05 5.62079175e-06] [-8.60720665e-05 1.50440452e-05 5.62079175e-06] [-8.60720665e-05 -1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 -1.50440452e-05 5.62079175e-06] [-8.60720665e-05 1.50440452e-05 5.62079175e-06] [ 8.60720665e-05 1.50440452e-05 5.62079175e-06] [-8.60720665e-05 -1.50440452e-05 5.62079175e-06] [-8.60720665e-05 1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 -1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 1.50440452e-05 5.62079175e-06] [-8.60720665e-05 -1.50440452e-05 5.62079175e-06] [-8.60720665e-05 1.50440452e-05 -5.62079175e-06] [ 8.60720665e-05 -1.50440452e-05 -5.62079175e-06]] stress = [ 3.25895503e-07 -1.11779778e-06 -9.10068075e-07 3.13439153e-22 4.47737121e-34 8.60979226e-38] energy per atom = -13.67806391298175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0