element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:16:28 -1868.696256 10.977527 BFGS: 1 16:16:28 -1948.122162 5.442853 BFGS: 2 16:16:29 -1949.731087 8.010343 BFGS: 3 16:16:29 -1934.419587 6.366549 BFGS: 4 16:16:30 -1945.700493 6.286309 BFGS: 5 16:16:30 -1958.624737 4.005356 BFGS: 6 16:16:32 -1933.180293 14.067981 BFGS: 7 16:16:33 -1960.030089 2.737315 BFGS: 8 16:16:34 -1956.847685 5.551701 BFGS: 9 16:16:36 -1959.398257 3.622040 BFGS: 10 16:16:38 -1937.931610 9.139408 BFGS: 11 16:16:39 -1958.863335 3.929266 BFGS: 12 16:16:40 -1953.908520 4.045535 BFGS: 13 16:16:42 -1959.178314 4.083927 BFGS: 14 16:16:44 -1943.786464 9.258817 BFGS: 15 16:16:46 -1958.148196 3.825920 BFGS: 16 16:16:48 -1951.663045 3.613936 BFGS: 17 16:16:50 -1958.373399 4.215106 BFGS: 18 16:16:52 -1943.240069 8.138013 BFGS: 19 16:16:54 -1957.917259 3.431976 BFGS: 20 16:16:55 -1950.852666 3.750136 BFGS: 21 16:16:56 -1958.191784 4.057835 BFGS: 22 16:16:58 -1943.916800 6.738619 BFGS: 23 16:17:00 -1957.768416 3.453532 BFGS: 24 16:17:01 -1949.797883 4.543517 BFGS: 25 16:17:03 -1957.925280 3.926071 BFGS: 26 16:17:05 -1945.205169 6.081220 BFGS: 27 16:17:06 -1957.707715 3.509852 BFGS: 28 16:17:08 -1948.382715 4.898030 BFGS: 29 16:17:09 -1957.350670 3.792274 BFGS: 30 16:17:11 -1947.156010 5.388144 BFGS: 31 16:17:12 -1958.020175 3.663751 BFGS: 32 16:17:13 -1947.114675 5.225178 BFGS: 33 16:17:14 -1956.485490 3.671980 BFGS: 34 16:17:16 -1949.330055 4.699151 BFGS: 35 16:17:17 -1958.667875 3.801452 BFGS: 36 16:17:18 -1947.254001 5.272162 BFGS: 37 16:17:19 -1955.983997 3.746960 BFGS: 38 16:17:21 -1950.710872 4.244753 BFGS: 39 16:17:22 -1959.087532 3.739099 BFGS: 40 16:17:24 -1947.466996 5.283136 BFGS: 41 16:17:25 -1955.894533 3.774516 BFGS: 42 16:17:26 -1951.426853 4.002651 BFGS: 43 16:17:27 -1959.209097 3.687189 BFGS: 44 16:17:28 -1947.864321 5.253189 BFGS: 45 16:17:30 -1956.012564 3.772764 BFGS: 46 16:17:32 -1951.769210 3.961202 BFGS: 47 16:17:33 -1959.175793 3.708913 BFGS: 48 16:17:35 -1948.306827 5.202528 BFGS: 49 16:17:36 -1956.147983 3.764947 BFGS: 50 16:17:38 -1951.978300 3.938864 BFGS: 51 16:17:40 -1959.117212 3.740985 BFGS: 52 16:17:41 -1948.674030 5.160296 BFGS: 53 16:17:42 -1956.272304 3.757830 BFGS: 54 16:17:44 -1952.110356 3.928814 BFGS: 55 16:17:45 -1959.053441 3.771516 BFGS: 56 16:17:47 -1948.964421 5.132824 BFGS: 57 16:17:48 -1956.384902 3.752395 BFGS: 58 16:17:50 -1952.183706 3.929104 BFGS: 59 16:17:51 -1958.985231 3.800221 BFGS: 60 16:17:53 -1949.191074 5.121544 BFGS: 61 16:17:54 -1956.488728 3.748622 BFGS: 62 16:17:55 -1952.168839 3.945596 BFGS: 63 16:17:56 -1958.900301 3.832584 BFGS: 64 16:17:58 -1949.278048 5.217189 BFGS: 65 16:18:00 -1956.609523 3.730460 BFGS: 66 16:18:01 -1951.992497 4.068880 BFGS: 67 16:18:03 -1958.763035 3.893399 BFGS: 68 16:18:04 -1949.277406 5.348278 BFGS: 69 16:18:06 -1956.736103 3.708502 BFGS: 70 16:18:07 -1951.660944 4.232026 BFGS: 71 16:18:09 -1958.591579 3.960515 BFGS: 72 16:18:10 -1949.152266 5.521678 BFGS: 73 16:18:12 -1956.855288 3.686013 BFGS: 74 16:18:13 -1951.183879 4.424014 BFGS: 75 16:18:15 -1958.399031 4.026274 BFGS: 76 16:18:16 -1948.890596 5.739491 BFGS: 77 16:18:18 -1956.962029 3.664729 BFGS: 78 16:18:20 -1950.556505 4.637641 BFGS: 79 16:18:21 -1958.189590 4.089890 BFGS: 80 16:18:22 -1948.484058 5.999713 BFGS: 81 16:18:24 -1957.055804 3.644389 BFGS: 82 16:18:26 -1949.766014 4.867055 BFGS: 83 16:18:28 -1957.962847 4.152602 BFGS: 84 16:18:30 -1947.927244 6.295164 BFGS: 85 16:18:31 -1957.137961 3.623813 BFGS: 86 16:18:33 -1948.798470 5.105451 BFGS: 87 16:18:35 -1957.716662 4.215607 BFGS: 88 16:18:37 -1947.220913 6.611487 BFGS: 89 16:18:39 -1957.209970 3.601411 BFGS: 90 16:18:41 -1947.646936 5.345138 BFGS: 91 16:18:42 -1957.449630 4.279389 BFGS: 92 16:18:44 -1946.375543 6.927136 BFGS: 93 16:18:45 -1957.271172 3.591531 BFGS: 94 16:18:47 -1946.322192 5.579018 BFGS: 95 16:18:48 -1957.164202 4.343726 BFGS: 96 16:18:50 -1945.411630 7.217064 BFGS: 97 16:18:51 -1957.316083 3.594774 BFGS: 98 16:18:53 -1944.864082 5.802120 BFGS: 99 16:18:54 -1956.869694 4.408101 BFGS: 100 16:18:55 -1944.354676 7.459482 BFGS: 101 16:18:57 -1957.332856 3.597384 BFGS: 102 16:18:58 -1943.348277 6.011139 BFGS: 103 16:19:00 -1956.582736 4.472101 BFGS: 104 16:19:01 -1943.229070 7.641445 BFGS: 105 16:19:03 -1957.305579 3.595110 BFGS: 106 16:19:04 -1943.943498 5.914024 BFGS: 107 16:19:05 -1956.640709 4.575943 BFGS: 108 16:19:06 -1941.615341 7.789555 BFGS: 109 16:19:08 -1956.900513 3.626525 BFGS: 110 16:19:09 -1944.440618 5.821445 BFGS: 111 16:19:10 -1956.758453 4.667124 BFGS: 112 16:19:11 -1940.098887 7.830434 BFGS: 113 16:19:13 -1956.477140 3.764639 BFGS: 114 16:19:14 -1944.262445 5.817219 BFGS: 115 16:19:16 -1956.721523 4.720089 BFGS: 116 16:19:17 -1939.054378 7.784926 BFGS: 117 16:19:18 -1956.261250 3.817737 BFGS: 118 16:19:19 -1944.507598 5.739993 BFGS: 119 16:19:21 -1956.701897 4.742090 BFGS: 120 16:19:22 -1938.182035 7.699214 BFGS: 121 16:19:24 -1956.083731 3.863281 BFGS: 122 16:19:25 -1944.506614 5.698125 BFGS: 123 16:19:26 -1956.608683 4.743688 BFGS: 124 16:19:28 -1937.575613 7.596202 BFGS: 125 16:19:30 -1956.004498 3.864668 BFGS: 126 16:19:31 -1944.822717 5.603327 BFGS: 127 16:19:32 -1956.569028 4.720342 BFGS: 128 16:19:34 -1937.018136 7.482737 BFGS: 129 16:19:36 -1955.921093 3.875762 BFGS: 130 16:19:37 -1944.837731 5.558185 BFGS: 131 16:19:39 -1956.458707 4.693183 BFGS: 132 16:19:40 -1936.646003 7.375066 BFGS: 133 16:19:42 -1955.902814 3.853031 BFGS: 134 16:19:43 -1945.231665 5.448646 BFGS: 135 16:19:44 -1956.438659 4.640617 BFGS: 136 16:19:45 -1936.229750 7.261309 BFGS: 137 16:19:47 -1955.850392 3.856334 BFGS: 138 16:19:49 -1945.145849 5.422728 BFGS: 139 16:19:50 -1956.304071 4.605158 BFGS: 140 16:19:51 -1936.000439 7.165813 BFGS: 141 16:19:53 -1955.862026 3.820236 BFGS: 142 16:19:54 -1945.643974 5.294790 BFGS: 143 16:19:56 -1956.322757 4.531288 BFGS: 144 16:19:57 -1935.626632 7.057162 BFGS: 145 16:19:59 -1955.808065 3.831810 BFGS: 146 16:20:00 -1945.321281 5.313996 BFGS: 147 16:20:01 -1956.131029 4.507071 BFGS: 148 16:20:02 -1935.514065 6.981599 BFGS: 149 16:20:03 -1955.842157 3.781516 BFGS: 150 16:20:05 -1946.033356 5.149200 BFGS: 151 16:20:07 -1956.223332 4.406118 BFGS: 152 16:20:08 -1935.098415 6.874100 BFGS: 153 16:20:10 -1955.763927 3.816085 BFGS: 154 16:20:11 -1945.258972 5.253109 BFGS: 155 16:20:12 -1955.911710 4.417688 BFGS: 156 16:20:14 -1935.131321 6.826296 BFGS: 157 16:20:15 -1955.832713 3.737998 BFGS: 158 16:20:17 -1946.462364 5.004394 BFGS: 159 16:20:19 -1956.161225 4.259892 BFGS: 160 16:20:22 -1934.566433 6.707225 BFGS: 161 16:20:23 -1955.708441 3.814996 BFGS: 162 16:20:24 -1944.852352 5.260201 BFGS: 163 16:20:26 -1955.615163 4.349740 BFGS: 164 16:20:28 -1934.840426 6.700531 BFGS: 165 16:20:30 -1955.841965 3.680823 BFGS: 166 16:20:31 -1947.074386 4.843262 BFGS: 167 16:20:31 -1956.183636 4.067619 BFGS: 168 16:20:32 -1933.988080 6.546297 BFGS: 169 16:20:34 -1955.663343 3.816446 BFGS: 170 16:20:35 -1944.189255 5.318175 BFGS: 171 16:20:36 -1955.269094 4.297953 BFGS: 172 16:20:37 -1934.617209 6.596717 BFGS: 173 16:20:39 -1955.869673 3.612866 BFGS: 174 16:20:40 -1947.794358 4.692317 BFGS: 175 16:20:41 -1956.267344 4.181371 BFGS: 176 16:20:42 -1933.465024 6.391074 BFGS: 177 16:20:44 -1955.702500 3.766920 BFGS: 178 16:20:45 -1944.246158 5.247545 BFGS: 179 16:20:47 -1955.138527 4.205494 BFGS: 180 16:20:49 -1934.238530 6.480294 BFGS: 181 16:20:50 -1955.812563 3.632831 BFGS: 182 16:20:51 -1947.255206 4.725172 BFGS: 183 16:20:52 -1955.949663 4.178190 BFGS: 184 16:20:54 -1933.190396 6.311371 BFGS: 185 16:20:55 -1955.636026 3.788651 BFGS: 186 16:20:56 -1943.713074 5.284437 BFGS: 187 16:20:58 -1954.841936 4.152066 BFGS: 188 16:20:59 -1933.892341 6.396854 BFGS: 189 16:21:00 -1955.799484 3.604981 BFGS: 190 16:21:01 -1947.330085 4.672867 BFGS: 191 16:21:02 -1955.849146 4.239372 BFGS: 192 16:21:04 -1932.691340 6.212775 BFGS: 193 16:21:05 -1955.609954 3.788179 BFGS: 194 16:21:06 -1943.158328 5.324300 BFGS: 195 16:21:08 -1954.576472 4.099294 BFGS: 196 16:21:09 -1933.495338 6.321526 BFGS: 197 16:21:10 -1955.770456 3.601461 BFGS: 198 16:21:12 -1947.052131 4.666724 BFGS: 199 16:21:13 -1955.644076 4.257692 BFGS: 200 16:21:15 -1932.196994 6.141819 BFGS: 201 16:21:17 -1955.530918 3.835098 BFGS: 202 16:21:19 -1941.767778 5.506216 BFGS: 203 16:21:20 -1954.115129 4.093476 BFGS: 204 16:21:22 -1933.220839 6.277457 BFGS: 205 16:21:24 -1955.828258 3.514520 BFGS: 206 16:21:25 -1947.918101 4.508046 BFGS: 207 16:21:27 -1955.814195 4.432236 BFGS: 208 16:21:29 -1934.747205 6.179929 BFGS: 209 16:21:31 -1956.191773 3.409267 BFGS: 210 16:21:33 -1951.993117 4.253779 BFGS: 211 16:21:34 -1956.819613 4.860872 BFGS: 212 16:21:35 -1956.733202 3.624821 BFGS: 213 16:21:37 -1957.288195 4.494149 BFGS: 214 16:21:39 -1957.427122 4.412898 BFGS: 215 16:21:41 -1957.386688 3.417663 BFGS: 216 16:21:43 -1958.339654 2.970184 BFGS: 217 16:21:44 -1958.464856 2.370280 BFGS: 218 16:21:46 -1958.484944 1.915126 BFGS: 219 16:21:47 -1958.493491 1.949745 BFGS: 220 16:21:48 -1958.509721 2.090185 BFGS: 221 16:21:50 -1958.515572 2.139738 BFGS: 222 16:21:52 -1958.535315 2.293199 BFGS: 223 16:21:54 -1958.553227 2.371363 BFGS: 224 16:21:55 -1958.581762 2.413675 BFGS: 225 16:21:56 -1958.611921 2.416448 BFGS: 226 16:21:58 -1958.644140 2.403277 BFGS: 227 16:22:00 -1958.677992 2.383656 BFGS: 228 16:22:02 -1958.713055 2.361247 BFGS: 229 16:22:04 -1958.749012 2.337599 BFGS: 230 16:22:05 -1958.785633 2.313434 BFGS: 231 16:22:07 -1958.822756 2.289111 BFGS: 232 16:22:08 -1958.860266 2.264815 BFGS: 233 16:22:10 -1958.898079 2.240640 BFGS: 234 16:22:11 -1958.936134 2.216632 BFGS: 235 16:22:13 -1958.974385 2.192808 BFGS: 236 16:22:14 -1959.012796 2.169175 BFGS: 237 16:22:15 -1959.051339 2.145726 BFGS: 238 16:22:17 -1959.089989 2.122453 BFGS: 239 16:22:18 -1959.128726 2.099347 BFGS: 240 16:22:19 -1959.167530 2.076396 BFGS: 241 16:22:21 -1959.206385 2.053589 BFGS: 242 16:22:23 -1959.245275 2.030914 BFGS: 243 16:22:24 -1959.284184 2.008363 BFGS: 244 16:22:26 -1959.323098 1.985925 BFGS: 245 16:22:27 -1959.362002 1.963591 BFGS: 246 16:22:29 -1959.400882 1.941353 BFGS: 247 16:22:31 -1959.439727 1.919204 BFGS: 248 16:22:32 -1959.478522 1.897136 BFGS: 249 16:22:34 -1959.517255 1.875144 BFGS: 250 16:22:35 -1959.555913 1.853220 BFGS: 251 16:22:37 -1959.594485 1.831360 BFGS: 252 16:22:38 -1959.632959 1.809557 BFGS: 253 16:22:40 -1959.671324 1.787808 BFGS: 254 16:22:41 -1959.709568 1.766108 BFGS: 255 16:22:42 -1959.747681 1.744453 BFGS: 256 16:22:44 -1959.785653 1.722838 BFGS: 257 16:22:45 -1959.823473 1.701260 BFGS: 258 16:22:47 -1959.861132 1.679716 BFGS: 259 16:22:48 -1959.898620 1.658203 BFGS: 260 16:22:49 -1959.935928 1.636717 BFGS: 261 16:22:51 -1959.973049 1.615255 BFGS: 262 16:22:52 -1960.009972 1.593816 BFGS: 263 16:22:54 -1960.046691 1.572397 BFGS: 264 16:22:56 -1960.083198 1.550994 BFGS: 265 16:22:58 -1960.119484 1.529607 BFGS: 266 16:22:59 -1960.155544 1.508233 BFGS: 267 16:23:01 -1960.191370 1.486870 BFGS: 268 16:23:03 -1960.226955 1.465517 BFGS: 269 16:23:04 -1960.262294 1.444172 BFGS: 270 16:23:06 -1960.297381 1.422833 BFGS: 271 16:23:07 -1960.332210 1.401499 BFGS: 272 16:23:09 -1960.366775 1.380169 BFGS: 273 16:23:10 -1960.401071 1.358841 BFGS: 274 16:23:11 -1960.435094 1.337514 BFGS: 275 16:23:13 -1960.468838 1.316188 BFGS: 276 16:23:14 -1960.502300 1.294860 BFGS: 277 16:23:15 -1960.535474 1.273531 BFGS: 278 16:23:16 -1960.568357 1.252198 BFGS: 279 16:23:18 -1960.600945 1.230863 BFGS: 280 16:23:20 -1960.633234 1.209523 BFGS: 281 16:23:21 -1960.665220 1.188177 BFGS: 282 16:23:22 -1960.696901 1.166827 BFGS: 283 16:23:24 -1960.728272 1.145470 BFGS: 284 16:23:26 -1960.759332 1.124106 BFGS: 285 16:23:28 -1960.790076 1.102735 BFGS: 286 16:23:29 -1960.820503 1.081356 BFGS: 287 16:23:31 -1960.850609 1.059969 BFGS: 288 16:23:32 -1960.880391 1.038573 BFGS: 289 16:23:34 -1960.909848 1.017168 BFGS: 290 16:23:35 -1960.938978 0.995754 BFGS: 291 16:23:37 -1960.967777 0.974331 BFGS: 292 16:23:38 -1960.996243 0.952898 BFGS: 293 16:23:40 -1961.024376 0.931454 BFGS: 294 16:23:41 -1961.052171 0.910001 BFGS: 295 16:23:43 -1961.079629 0.888537 BFGS: 296 16:23:44 -1961.106747 0.867063 BFGS: 297 16:23:45 -1961.133522 0.845578 BFGS: 298 16:23:46 -1961.159954 0.824082 BFGS: 299 16:23:48 -1961.186041 0.802575 BFGS: 300 16:23:49 -1961.211781 0.781057 BFGS: 301 16:23:50 -1961.237173 0.759529 BFGS: 302 16:23:51 -1961.262216 0.737989 BFGS: 303 16:23:52 -1961.286907 0.716438 BFGS: 304 16:23:53 -1961.311246 0.694877 BFGS: 305 16:23:55 -1961.335231 0.673304 BFGS: 306 16:23:56 -1961.358861 0.651720 BFGS: 307 16:23:57 -1961.382135 0.630126 BFGS: 308 16:23:59 -1961.405051 0.608520 BFGS: 309 16:24:00 -1961.427609 0.586904 BFGS: 310 16:24:01 -1961.449807 0.565277 BFGS: 311 16:24:02 -1961.471645 0.543640 BFGS: 312 16:24:04 -1961.493120 0.521992 BFGS: 313 16:24:05 -1961.514233 0.500334 BFGS: 314 16:24:07 -1961.534982 0.478666 BFGS: 315 16:24:09 -1961.555366 0.456987 BFGS: 316 16:24:10 -1961.575385 0.435299 BFGS: 317 16:24:12 -1961.595037 0.413601 BFGS: 318 16:24:14 -1961.614321 0.391894 BFGS: 319 16:24:15 -1961.633238 0.370178 BFGS: 320 16:24:17 -1961.651784 0.348453 BFGS: 321 16:24:18 -1961.669961 0.326718 BFGS: 322 16:24:20 -1961.687767 0.304976 BFGS: 323 16:24:21 -1961.705201 0.283225 BFGS: 324 16:24:23 -1961.722263 0.261467 BFGS: 325 16:24:24 -1961.738952 0.239701 BFGS: 326 16:24:26 -1961.755267 0.217928 BFGS: 327 16:24:28 -1961.771207 0.196148 BFGS: 328 16:24:29 -1961.786773 0.174363 BFGS: 329 16:24:31 -1961.801962 0.152572 BFGS: 330 16:24:32 -1961.816774 0.130777 BFGS: 331 16:24:34 -1961.831210 0.108980 BFGS: 332 16:24:35 -1961.845267 0.096406 BFGS: 333 16:24:36 -1961.858947 0.096411 BFGS: 334 16:24:38 -1961.872247 0.096422 BFGS: 335 16:24:39 -1961.885168 0.096439 BFGS: 336 16:24:40 -1961.897708 0.096463 BFGS: 337 16:24:42 -1961.909868 0.096494 BFGS: 338 16:24:43 -1961.921648 0.096532 BFGS: 339 16:24:44 -1961.933045 0.096577 BFGS: 340 16:24:46 -1961.944061 0.097055 BFGS: 341 16:24:47 -1961.954694 0.109482 BFGS: 342 16:24:49 -1961.964944 0.131314 BFGS: 343 16:24:50 -1961.974811 0.153150 BFGS: 344 16:24:52 -1961.984295 0.174987 BFGS: 345 16:24:53 -1961.993395 0.196823 BFGS: 346 16:24:55 -1962.002111 0.218658 BFGS: 347 16:24:56 -1962.010443 0.240490 BFGS: 348 16:24:57 -1962.018390 0.262318 BFGS: 349 16:24:59 -1962.025953 0.284141 BFGS: 350 16:25:00 -1962.033131 0.305958 BFGS: 351 16:25:01 -1962.039924 0.327767 BFGS: 352 16:25:03 -1962.046333 0.349567 BFGS: 353 16:25:04 -1962.052357 0.371357 BFGS: 354 16:25:06 -1962.057997 0.393134 BFGS: 355 16:25:08 -1962.063253 0.414898 BFGS: 356 16:25:09 -1962.068125 0.436645 BFGS: 357 16:25:10 -1962.072614 0.458373 BFGS: 358 16:25:12 -1962.076722 0.480080 BFGS: 359 16:25:13 -1962.080447 0.501762 BFGS: 360 16:25:14 -1962.083793 0.523415 BFGS: 361 16:25:15 -1962.086760 0.545035 BFGS: 362 16:25:17 -1962.089352 0.566616 BFGS: 363 16:25:18 -1962.091569 0.588149 BFGS: 364 16:25:19 -1962.093417 0.609627 BFGS: 365 16:25:20 -1962.094901 0.631035 BFGS: 366 16:25:21 -1962.096028 0.652355 BFGS: 367 16:25:23 -1962.096812 0.673559 BFGS: 368 16:25:24 -1962.097277 0.694610 BFGS: 369 16:25:25 -1962.097471 0.710392 BFGS: 370 16:25:27 -1962.097546 0.717955 BFGS: 371 16:25:28 -1962.097610 0.730178 BFGS: 372 16:25:29 -1962.097642 0.734076 BFGS: 373 16:25:30 -1962.097810 0.749159 BFGS: 374 16:25:31 -1962.098021 0.760098 BFGS: 375 16:25:33 -1962.098310 0.764445 BFGS: 376 16:25:34 -1962.098546 0.757266 BFGS: 377 16:25:35 -1962.098771 0.744480 BFGS: 378 16:25:36 -1962.099091 0.729247 BFGS: 379 16:25:37 -1962.099732 0.710912 BFGS: 380 16:25:39 -1962.101082 0.692769 BFGS: 381 16:25:40 -1962.103978 0.681486 BFGS: 382 16:25:41 -1962.110148 0.688110 BFGS: 383 16:25:42 -1962.115383 0.701210 BFGS: 384 16:25:44 -1962.121177 0.714257 BFGS: 385 16:25:45 -1962.127623 0.726070 BFGS: 386 16:25:46 -1962.134666 0.736466 BFGS: 387 16:25:47 -1962.142228 0.745523 BFGS: 388 16:25:48 -1962.150232 0.753393 BFGS: 389 16:25:49 -1962.158614 0.760231 BFGS: 390 16:25:50 -1962.167322 0.766175 BFGS: 391 16:25:51 -1962.176312 0.771343 BFGS: 392 16:25:52 -1962.185549 0.775832 BFGS: 393 16:25:53 -1962.195004 0.779723 BFGS: 394 16:25:54 -1962.204654 0.783082 BFGS: 395 16:25:56 -1962.214477 0.785964 BFGS: 396 16:25:57 -1962.224457 0.788416 BFGS: 397 16:25:58 -1962.234579 0.790478 BFGS: 398 16:26:00 -1962.244830 0.792183 BFGS: 399 16:26:01 -1962.255197 0.793560 BFGS: 400 16:26:02 -1962.265672 0.794633 BFGS: 401 16:26:04 -1962.276245 0.795426 BFGS: 402 16:26:05 -1962.286907 0.795958 BFGS: 403 16:26:05 -1962.297651 0.796246 BFGS: 404 16:26:06 -1962.308470 0.796304 BFGS: 405 16:26:07 -1962.319358 0.796149 BFGS: 406 16:26:08 -1962.330308 0.795791 BFGS: 407 16:26:09 -1962.341315 0.795242 BFGS: 408 16:26:10 -1962.352374 0.794513 BFGS: 409 16:26:12 -1962.363480 0.793613 BFGS: 410 16:26:13 -1962.374629 0.792551 BFGS: 411 16:26:14 -1962.385815 0.791335 BFGS: 412 16:26:15 -1962.397036 0.789972 BFGS: 413 16:26:17 -1962.408286 0.788469 BFGS: 414 16:26:18 -1962.419563 0.786832 BFGS: 415 16:26:19 -1962.430864 0.785067 BFGS: 416 16:26:20 -1962.442183 0.783179 BFGS: 417 16:26:21 -1962.453520 0.781174 BFGS: 418 16:26:22 -1962.464870 0.779056 BFGS: 419 16:26:24 -1962.476230 0.776830 BFGS: 420 16:26:25 -1962.487599 0.774499 BFGS: 421 16:26:26 -1962.498972 0.772067 BFGS: 422 16:26:27 -1962.510349 0.769537 BFGS: 423 16:26:28 -1962.521725 0.766914 BFGS: 424 16:26:29 -1962.533100 0.764199 BFGS: 425 16:26:30 -1962.544471 0.761396 BFGS: 426 16:26:31 -1962.555835 0.758507 BFGS: 427 16:26:33 -1962.567190 0.755535 BFGS: 428 16:26:34 -1962.578535 0.752482 BFGS: 429 16:26:35 -1962.589868 0.749350 BFGS: 430 16:26:36 -1962.601186 0.746141 BFGS: 431 16:26:37 -1962.612488 0.742857 BFGS: 432 16:26:38 -1962.623773 0.739500 BFGS: 433 16:26:39 -1962.635037 0.736070 BFGS: 434 16:26:40 -1962.646281 0.732570 BFGS: 435 16:26:42 -1962.657501 0.729001 BFGS: 436 16:26:43 -1962.668697 0.725364 BFGS: 437 16:26:43 -1962.679867 0.721660 BFGS: 438 16:26:45 -1962.691010 0.717891 BFGS: 439 16:26:46 -1962.702123 0.714057 BFGS: 440 16:26:48 -1962.713206 0.710159 BFGS: 441 16:26:49 -1962.724257 0.706198 BFGS: 442 16:26:50 -1962.735275 0.702175 BFGS: 443 16:26:51 -1962.746258 0.698090 BFGS: 444 16:26:53 -1962.757205 0.693945 BFGS: 445 16:26:54 -1962.768115 0.689739 BFGS: 446 16:26:55 -1962.778985 0.685474 BFGS: 447 16:26:56 -1962.789816 0.681149 BFGS: 448 16:26:57 -1962.800605 0.676766 BFGS: 449 16:27:00 -1962.811352 0.672324 BFGS: 450 16:27:01 -1962.822054 0.667824 BFGS: 451 16:27:02 -1962.832712 0.663267 BFGS: 452 16:27:03 -1962.843322 0.658652 BFGS: 453 16:27:04 -1962.853885 0.653980 BFGS: 454 16:27:05 -1962.864399 0.649251 BFGS: 455 16:27:06 -1962.874862 0.644465 BFGS: 456 16:27:07 -1962.885274 0.639623 BFGS: 457 16:27:08 -1962.895632 0.634725 BFGS: 458 16:27:09 -1962.905937 0.629770 BFGS: 459 16:27:10 -1962.916186 0.624759 BFGS: 460 16:27:11 -1962.926378 0.619692 BFGS: 461 16:27:12 -1962.936512 0.614569 BFGS: 462 16:27:12 -1962.946587 0.609390 BFGS: 463 16:27:13 -1962.956601 0.604154 BFGS: 464 16:27:14 -1962.966553 0.598863 BFGS: 465 16:27:15 -1962.976442 0.593517 BFGS: 466 16:27:16 -1962.986266 0.588114 BFGS: 467 16:27:17 -1962.996025 0.582655 BFGS: 468 16:27:18 -1963.005716 0.577140 BFGS: 469 16:27:19 -1963.015339 0.571569 BFGS: 470 16:27:21 -1963.024891 0.565942 BFGS: 471 16:27:22 -1963.034373 0.560258 BFGS: 472 16:27:23 -1963.043782 0.554519 BFGS: 473 16:27:24 -1963.053117 0.548723 BFGS: 474 16:27:25 -1963.062376 0.542870 BFGS: 475 16:27:26 -1963.071559 0.536961 BFGS: 476 16:27:27 -1963.080663 0.530995 BFGS: 477 16:27:28 -1963.089688 0.524972 BFGS: 478 16:27:29 -1963.098632 0.518893 BFGS: 479 16:27:30 -1963.107493 0.512756 BFGS: 480 16:27:30 -1963.116270 0.506562 BFGS: 481 16:27:31 -1963.124962 0.500310 BFGS: 482 16:27:32 -1963.133567 0.494002 BFGS: 483 16:27:33 -1963.142084 0.487635 BFGS: 484 16:27:34 -1963.150510 0.481211 BFGS: 485 16:27:35 -1963.158845 0.474728 BFGS: 486 16:27:36 -1963.167087 0.468187 BFGS: 487 16:27:37 -1963.175234 0.461588 BFGS: 488 16:27:39 -1963.183285 0.454931 BFGS: 489 16:27:40 -1963.191239 0.448214 BFGS: 490 16:27:41 -1963.199093 0.441439 BFGS: 491 16:27:42 -1963.206846 0.434605 BFGS: 492 16:27:43 -1963.214496 0.427711 BFGS: 493 16:27:44 -1963.222042 0.420758 BFGS: 494 16:27:45 -1963.229482 0.413745 BFGS: 495 16:27:46 -1963.236815 0.406672 BFGS: 496 16:27:47 -1963.244038 0.399539 BFGS: 497 16:27:48 -1963.251150 0.392345 BFGS: 498 16:27:49 -1963.258150 0.385091 BFGS: 499 16:27:50 -1963.265035 0.377776 BFGS: 500 16:27:51 -1963.271803 0.370399 BFGS: 501 16:27:52 -1963.278454 0.362962 BFGS: 502 16:27:53 -1963.284984 0.355462 BFGS: 503 16:27:54 -1963.291393 0.347901 BFGS: 504 16:27:54 -1963.297679 0.340278 BFGS: 505 16:27:55 -1963.303839 0.332592 BFGS: 506 16:27:56 -1963.309871 0.324843 BFGS: 507 16:27:57 -1963.315775 0.317031 BFGS: 508 16:27:58 -1963.321547 0.309155 BFGS: 509 16:27:59 -1963.327187 0.301216 BFGS: 510 16:28:00 -1963.332691 0.293213 BFGS: 511 16:28:01 -1963.338059 0.285145 BFGS: 512 16:28:01 -1963.343288 0.277012 BFGS: 513 16:28:02 -1963.348376 0.268814 BFGS: 514 16:28:03 -1963.353321 0.260551 BFGS: 515 16:28:04 -1963.358121 0.252221 BFGS: 516 16:28:05 -1963.362774 0.243824 BFGS: 517 16:28:06 -1963.367278 0.235360 BFGS: 518 16:28:07 -1963.371631 0.226828 BFGS: 519 16:28:07 -1963.375830 0.218228 BFGS: 520 16:28:08 -1963.379874 0.209559 BFGS: 521 16:28:09 -1963.383760 0.200820 BFGS: 522 16:28:10 -1963.387487 0.192011 BFGS: 523 16:28:11 -1963.391051 0.183130 BFGS: 524 16:28:12 -1963.394451 0.174178 BFGS: 525 16:28:13 -1963.397684 0.165151 BFGS: 526 16:28:14 -1963.400749 0.156051 BFGS: 527 16:28:14 -1963.403642 0.146874 BFGS: 528 16:28:15 -1963.406362 0.137621 BFGS: 529 16:28:15 -1963.408905 0.128288 BFGS: 530 16:28:16 -1963.411270 0.118875 BFGS: 531 16:28:17 -1963.413455 0.109378 BFGS: 532 16:28:18 -1963.415456 0.099795 BFGS: 533 16:28:19 -1963.417271 0.090123 BFGS: 534 16:28:19 -1963.418897 0.080358 BFGS: 535 16:28:20 -1963.420333 0.070493 BFGS: 536 16:28:20 -1963.421574 0.060523 BFGS: 537 16:28:21 -1963.422618 0.051437 BFGS: 538 16:28:21 -1963.423463 0.042622 BFGS: 539 16:28:22 -1963.424104 0.033470 BFGS: 540 16:28:22 -1963.424538 0.023864 BFGS: 541 16:28:23 -1963.424762 0.013538 BFGS: 542 16:28:23 -1963.424795 0.007336 BFGS: 543 16:28:24 -1963.424798 0.006153 BFGS: 544 16:28:25 -1963.424809 0.001290 BFGS: 545 16:28:25 -1963.424809 0.000773 BFGS: 546 16:28:25 -1963.424810 0.000732 BFGS: 547 16:28:26 -1963.424810 0.000457 BFGS: 548 16:28:26 -1963.424810 0.000089 BFGS: 549 16:28:27 -1963.424810 0.000026 BFGS: 550 16:28:27 -1963.424810 0.000004 BFGS: 551 16:28:28 -1963.424810 0.000002 BFGS: 552 16:28:29 -1963.424810 0.000001 BFGS: 553 16:28:30 -1963.424810 0.000000 BFGS: 554 16:28:30 -1963.424810 0.000000 BFGS: 555 16:28:31 -1963.424810 0.000000 BFGS: 556 16:28:31 -1963.424810 0.000000 Minimization converged after 556 steps. Maximum force component: 7.004779739612806e-09 eV/Angstrom Maximum stress component: 1.4631937732576628e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.32478661e-33 5.18892687e-02 7.46294457e-01] [1.96262096e-33 9.48110731e-01 7.46294457e-01] [0.00000000e+00 5.18892687e-02 2.53705543e-01] [0.00000000e+00 9.48110731e-01 2.53705543e-01] [7.46294457e-01 1.00000000e+00 5.18892687e-02] [7.46294457e-01 1.00000000e+00 9.48110731e-01] [2.53705543e-01 1.00000000e+00 5.18892687e-02] [2.53705543e-01 1.00000000e+00 9.48110731e-01] [5.18892687e-02 7.46294457e-01 3.48205307e-33] [9.48110731e-01 7.46294457e-01 1.58223958e-33] [5.18892687e-02 2.53705543e-01 0.00000000e+00] [9.48110731e-01 2.53705543e-01 0.00000000e+00] [2.91106615e-33 5.51889269e-01 2.46294457e-01] [1.99405349e-33 4.48110731e-01 2.46294457e-01] [0.00000000e+00 5.51889269e-01 7.53705543e-01] [0.00000000e+00 4.48110731e-01 7.53705543e-01] [7.46294457e-01 5.00000000e-01 5.51889269e-01] [7.46294457e-01 5.00000000e-01 4.48110731e-01] [2.53705543e-01 5.00000000e-01 5.51889269e-01] [2.53705543e-01 5.00000000e-01 4.48110731e-01] [5.18892687e-02 2.46294457e-01 5.00000000e-01] [9.48110731e-01 2.46294457e-01 5.00000000e-01] [5.18892687e-02 7.53705543e-01 5.00000000e-01] [9.48110731e-01 7.53705543e-01 5.00000000e-01] [5.00000000e-01 5.18892687e-02 2.46294457e-01] [5.00000000e-01 9.48110731e-01 2.46294457e-01] [5.00000000e-01 5.18892687e-02 7.53705543e-01] [5.00000000e-01 9.48110731e-01 7.53705543e-01] [2.46294457e-01 1.00000000e+00 5.51889269e-01] [2.46294457e-01 1.00000000e+00 4.48110731e-01] [7.53705543e-01 1.00000000e+00 5.51889269e-01] [7.53705543e-01 1.00000000e+00 4.48110731e-01] [5.51889269e-01 7.46294457e-01 5.00000000e-01] [4.48110731e-01 7.46294457e-01 5.00000000e-01] [5.51889269e-01 2.53705543e-01 5.00000000e-01] [4.48110731e-01 2.53705543e-01 5.00000000e-01] [5.00000000e-01 5.51889269e-01 7.46294457e-01] [5.00000000e-01 4.48110731e-01 7.46294457e-01] [5.00000000e-01 5.51889269e-01 2.53705543e-01] [5.00000000e-01 4.48110731e-01 2.53705543e-01] [2.46294457e-01 5.00000000e-01 5.18892687e-02] [2.46294457e-01 5.00000000e-01 9.48110731e-01] [7.53705543e-01 5.00000000e-01 5.18892687e-02] [7.53705543e-01 5.00000000e-01 9.48110731e-01] [5.51889269e-01 2.46294457e-01 2.87234586e-33] [4.48110731e-01 2.46294457e-01 1.58855700e-33] [5.51889269e-01 7.53705543e-01 0.00000000e+00] [4.48110731e-01 7.53705543e-01 0.00000000e+00] [6.04115575e-01 7.78941787e-01 5.84464769e-01] [3.95884425e-01 2.21058213e-01 5.84464769e-01] [3.95884425e-01 7.78941787e-01 4.15535231e-01] [6.04115575e-01 2.21058213e-01 4.15535231e-01] [5.84464769e-01 6.04115575e-01 7.78941787e-01] [5.84464769e-01 3.95884425e-01 2.21058213e-01] [4.15535231e-01 3.95884425e-01 7.78941787e-01] [4.15535231e-01 6.04115575e-01 2.21058213e-01] [7.78941787e-01 5.84464769e-01 6.04115575e-01] [2.21058213e-01 5.84464769e-01 3.95884425e-01] [7.78941787e-01 4.15535231e-01 3.95884425e-01] [2.21058213e-01 4.15535231e-01 6.04115575e-01] [6.04115575e-01 2.78941787e-01 8.44647694e-02] [3.95884425e-01 7.21058213e-01 8.44647694e-02] [3.95884425e-01 2.78941787e-01 9.15535231e-01] [6.04115575e-01 7.21058213e-01 9.15535231e-01] [5.84464769e-01 1.04115575e-01 2.78941787e-01] [5.84464769e-01 8.95884425e-01 7.21058213e-01] [4.15535231e-01 8.95884425e-01 2.78941787e-01] [4.15535231e-01 1.04115575e-01 7.21058213e-01] [7.78941787e-01 8.44647694e-02 1.04115575e-01] [2.21058213e-01 8.44647694e-02 8.95884425e-01] [7.78941787e-01 9.15535231e-01 8.95884425e-01] [2.21058213e-01 9.15535231e-01 1.04115575e-01] [1.04115575e-01 7.78941787e-01 8.44647694e-02] [8.95884425e-01 2.21058213e-01 8.44647694e-02] [8.95884425e-01 7.78941787e-01 9.15535231e-01] [1.04115575e-01 2.21058213e-01 9.15535231e-01] 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[-5.62897014e-10 -2.61341339e-10 1.01498852e-09] [ 5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [-1.01498852e-09 -5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 -2.61341339e-10] [ 2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 1.01498852e-09 -5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 5.62897014e-10] [-5.62897014e-10 2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 1.01498852e-09] [ 5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.01498852e-09 5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 -5.62897014e-10 -2.61341339e-10] [-1.01498852e-09 5.62897014e-10 2.61341339e-10] [ 1.01498852e-09 -5.62897014e-10 2.61341339e-10] [-2.61341339e-10 1.01498852e-09 5.62897014e-10] [-2.61341339e-10 -1.01498852e-09 -5.62897014e-10] [ 2.61341339e-10 -1.01498852e-09 5.62897014e-10] [ 2.61341339e-10 1.01498852e-09 -5.62897014e-10] [ 5.62897014e-10 -2.61341339e-10 1.01498852e-09] [-5.62897014e-10 -2.61341339e-10 -1.01498852e-09] [ 5.62897014e-10 2.61341339e-10 -1.01498852e-09] [-5.62897014e-10 2.61341339e-10 1.01498852e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [ 1.27681759e-09 2.89163508e-10 7.00477974e-09] [-1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 2.89163508e-10 7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [-2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09] [-1.27681759e-09 -2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 2.89163508e-10 -7.00477974e-09] [ 1.27681759e-09 -2.89163508e-10 7.00477974e-09] [-1.27681759e-09 2.89163508e-10 7.00477974e-09] [-7.00477974e-09 -1.27681759e-09 -2.89163508e-10] [-7.00477974e-09 1.27681759e-09 2.89163508e-10] [ 7.00477974e-09 1.27681759e-09 -2.89163508e-10] [ 7.00477974e-09 -1.27681759e-09 2.89163508e-10] [-2.89163508e-10 -7.00477974e-09 -1.27681759e-09] [ 2.89163508e-10 -7.00477974e-09 1.27681759e-09] [-2.89163508e-10 7.00477974e-09 1.27681759e-09] [ 2.89163508e-10 7.00477974e-09 -1.27681759e-09]] stress = [-1.46319377e-10 -1.46319377e-10 -1.46319377e-10 0.00000000e+00 0.00000000e+00 1.62472701e-32] energy per atom = -8.07270067060467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0