element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', '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: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 01:23:46 221.173851 12.588551 BFGS: 1 01:23:47 47.391043 9.701398 BFGS: 2 01:23:47 -216.127383 7.386319 BFGS: 3 01:23:47 -248.069815 6.851982 BFGS: 4 01:23:47 -469.973441 5.185226 BFGS: 5 01:23:47 -631.303834 7.213778 BFGS: 6 01:23:47 -648.277499 6.685915 BFGS: 7 01:23:47 -664.355920 6.027897 BFGS: 8 01:23:48 -805.403322 4.575085 BFGS: 9 01:23:48 -800.316179 6.192340 BFGS: 10 01:23:48 -808.684376 6.761956 BFGS: 11 01:23:49 -772.743451 9.548129 BFGS: 12 01:23:49 -676.920630 8.809474 BFGS: 13 01:23:49 -760.896263 7.773567 BFGS: 14 01:23:50 -634.997854 6.748820 BFGS: 15 01:23:51 -675.262679 5.883391 BFGS: 16 01:23:51 -749.001393 5.524248 BFGS: 17 01:23:51 -702.395034 5.394864 BFGS: 18 01:23:51 -705.641109 5.344262 BFGS: 19 01:23:51 -708.815276 5.331443 BFGS: 20 01:23:52 -711.936008 5.293390 BFGS: 21 01:23:54 -715.013209 5.228007 BFGS: 22 01:23:54 -836.707058 4.612338 BFGS: 23 01:23:54 -838.448703 4.466408 BFGS: 24 01:23:55 -840.195530 4.253514 BFGS: 25 01:23:55 -785.383153 5.979010 BFGS: 26 01:23:56 -786.471768 5.884587 BFGS: 27 01:23:56 -787.599996 5.733330 BFGS: 28 01:23:56 -788.800104 5.536363 BFGS: 29 01:23:56 -844.745365 3.262931 BFGS: 30 01:23:56 -845.803612 3.061154 BFGS: 31 01:23:56 -846.847091 3.014044 BFGS: 32 01:23:57 -847.807584 3.062299 BFGS: 33 01:23:57 -848.436244 3.196523 BFGS: 34 01:23:57 -849.382135 3.469204 BFGS: 35 01:23:57 -850.293761 3.701960 BFGS: 36 01:23:58 -851.232509 3.878297 BFGS: 37 01:23:58 -852.181668 4.002772 BFGS: 38 01:23:58 -853.087350 4.076595 BFGS: 39 01:23:58 -853.915918 4.089942 BFGS: 40 01:23:58 -854.685853 4.027166 BFGS: 41 01:23:58 -855.429380 3.877238 BFGS: 42 01:23:59 -745.657806 4.366669 BFGS: 43 01:23:59 -746.166407 4.496978 BFGS: 44 01:23:59 -746.931907 4.503280 BFGS: 45 01:23:59 -747.895176 4.405877 BFGS: 46 01:23:59 -749.004371 4.217426 BFGS: 47 01:24:00 -750.206418 3.946939 BFGS: 48 01:24:00 -789.214770 3.636930 BFGS: 49 01:24:01 -894.112420 2.301416 BFGS: 50 01:24:01 -856.526664 2.465706 BFGS: 51 01:24:01 -856.964832 2.683670 BFGS: 52 01:24:01 -857.615319 3.266901 BFGS: 53 01:24:01 -857.872851 3.342048 BFGS: 54 01:24:01 -651.014662 8.386463 BFGS: 55 01:24:01 -749.315862 3.891200 BFGS: 56 01:24:01 -654.664484 7.867542 BFGS: 57 01:24:01 -796.276742 7.865335 BFGS: 58 01:24:02 -857.568803 2.746896 BFGS: 59 01:24:02 -858.908050 2.808276 BFGS: 60 01:24:02 -750.650306 3.584717 BFGS: 61 01:24:03 -698.876205 3.493833 BFGS: 62 01:24:03 -858.482110 2.477234 BFGS: 63 01:24:03 -859.051722 2.499257 BFGS: 64 01:24:03 -751.314455 3.443845 BFGS: 65 01:24:03 -859.639907 2.419064 BFGS: 66 01:24:03 -752.093619 3.326516 BFGS: 67 01:24:04 -752.316551 3.266016 BFGS: 68 01:24:04 -790.585546 3.199135 BFGS: 69 01:24:04 -898.197045 1.977362 BFGS: 70 01:24:04 -898.354382 1.886479 BFGS: 71 01:24:04 -898.518924 1.803004 BFGS: 72 01:24:05 -898.693088 1.790860 BFGS: 73 01:24:05 -898.880151 1.777790 BFGS: 74 01:24:05 -860.605244 1.988003 BFGS: 75 01:24:05 -807.639267 3.271015 BFGS: 76 01:24:05 -807.794857 3.239202 BFGS: 77 01:24:06 -699.819808 3.203235 BFGS: 78 01:24:06 -700.001127 3.179133 BFGS: 79 01:24:07 -791.350281 2.745968 BFGS: 80 01:24:07 -791.539611 2.708447 BFGS: 81 01:24:07 -898.777397 1.803009 BFGS: 82 01:24:07 -860.655391 2.018773 BFGS: 83 01:24:08 -860.807986 2.026625 BFGS: 84 01:24:08 -808.146547 3.169702 BFGS: 85 01:24:08 -700.318122 3.141890 BFGS: 86 01:24:08 -753.311452 2.694162 BFGS: 87 01:24:08 -899.108542 1.797635 BFGS: 88 01:24:08 -899.228916 1.794047 BFGS: 89 01:24:09 -700.539593 3.170650 BFGS: 90 01:24:09 -861.054338 2.033475 BFGS: 91 01:24:09 -899.358405 1.796311 BFGS: 92 01:24:09 -791.665970 2.690140 BFGS: 93 01:24:09 -861.182819 2.038581 BFGS: 94 01:24:10 -836.608517 2.837992 BFGS: 95 01:24:10 -836.732587 2.836636 BFGS: 96 01:24:10 -836.834880 2.836668 BFGS: 97 01:24:11 -836.923735 2.838348 BFGS: 98 01:24:11 -837.005889 2.841760 BFGS: 99 01:24:11 -837.085570 2.846866 BFGS: 100 01:24:11 -837.165442 2.853530 BFGS: 101 01:24:11 -837.247069 2.861540 BFGS: 102 01:24:11 -837.331225 2.870635 BFGS: 103 01:24:11 -837.418141 2.880523 BFGS: 104 01:24:12 -837.507694 2.890904 BFGS: 105 01:24:12 -899.803948 1.887639 BFGS: 106 01:24:12 -899.906311 1.885668 BFGS: 107 01:24:13 -900.116354 1.877860 BFGS: 108 01:24:13 -900.276094 1.867971 BFGS: 109 01:24:14 -862.513783 2.022563 BFGS: 110 01:24:14 -862.561030 2.018793 BFGS: 111 01:24:14 -862.605988 2.015766 BFGS: 112 01:24:14 -862.651157 2.013205 BFGS: 113 01:24:15 -862.697629 2.010908 BFGS: 114 01:24:15 -862.745862 2.008731 BFGS: 115 01:24:15 -862.796022 2.006575 BFGS: 116 01:24:15 -900.648422 1.833457 BFGS: 117 01:24:15 -900.697673 1.829985 BFGS: 118 01:24:15 -900.749048 1.826611 BFGS: 119 01:24:15 -900.802395 1.823311 BFGS: 120 01:24:16 -900.857540 1.820069 BFGS: 121 01:24:16 -788.425145 3.307393 BFGS: 122 01:24:16 -900.975152 1.818156 BFGS: 123 01:24:18 -901.103640 1.817691 BFGS: 124 01:24:18 -789.046701 3.313643 BFGS: 125 01:24:19 -789.197633 3.333340 BFGS: 126 01:24:19 -789.285130 3.347201 BFGS: 127 01:24:19 -789.429011 3.340210 BFGS: 128 01:24:19 -727.257988 3.265299 BFGS: 129 01:24:20 -789.932388 3.205186 BFGS: 130 01:24:20 -752.210665 3.004637 BFGS: 131 01:24:21 -752.473280 2.885828 BFGS: 132 01:24:21 -752.810514 2.768312 BFGS: 133 01:24:21 -753.121363 2.678369 BFGS: 134 01:24:21 -861.585916 2.089222 BFGS: 135 01:24:22 -862.035447 2.097408 BFGS: 136 01:24:22 -862.367754 2.103895 BFGS: 137 01:24:22 -862.583709 2.107947 BFGS: 138 01:24:22 -862.751329 2.111423 BFGS: 139 01:24:22 -862.888028 2.114947 BFGS: 140 01:24:23 -901.100730 1.862528 BFGS: 141 01:24:23 -901.177943 1.870427 BFGS: 142 01:24:23 -901.241795 1.876577 BFGS: 143 01:24:23 -901.296865 1.880752 BFGS: 144 01:24:23 -901.347159 1.882862 BFGS: 145 01:24:24 -901.395809 1.883007 BFGS: 146 01:24:24 -863.393909 2.159155 BFGS: 147 01:24:24 -863.439526 2.165848 BFGS: 148 01:24:24 -863.487542 2.171574 BFGS: 149 01:24:24 -751.871940 3.313714 BFGS: 150 01:24:24 -863.551761 2.172545 BFGS: 151 01:24:24 -863.600488 2.170328 BFGS: 152 01:24:25 -863.686634 2.163713 BFGS: 153 01:24:25 -863.748668 2.157396 BFGS: 154 01:24:25 -863.799410 2.151693 BFGS: 155 01:24:25 -863.844289 2.146652 BFGS: 156 01:24:25 -863.885844 2.142227 BFGS: 157 01:24:25 -863.925380 2.138347 BFGS: 158 01:24:25 -863.963627 2.134941 BFGS: 159 01:24:25 -864.001015 2.131941 BFGS: 160 01:24:25 -864.037815 2.129291 BFGS: 161 01:24:26 -864.074200 2.126945 BFGS: 162 01:24:26 -864.110286 2.124861 BFGS: 163 01:24:26 -864.146151 2.123006 BFGS: 164 01:24:26 -864.181849 2.121352 BFGS: 165 01:24:26 -864.217417 2.119876 BFGS: 166 01:24:26 -864.252880 2.118558 BFGS: 167 01:24:26 -864.288257 2.117382 BFGS: 168 01:24:26 -864.323558 2.116333 BFGS: 169 01:24:27 -864.358791 2.115399 BFGS: 170 01:24:27 -864.393962 2.114569 BFGS: 171 01:24:27 -864.429073 2.113835 BFGS: 172 01:24:27 -864.464123 2.113189 BFGS: 173 01:24:28 -864.499114 2.112623 BFGS: 174 01:24:28 -864.534044 2.112131 BFGS: 175 01:24:29 -864.568912 2.111708 BFGS: 176 01:24:30 -864.603714 2.111349 BFGS: 177 01:24:30 -864.638448 2.111049 BFGS: 178 01:24:31 -864.673112 2.110805 BFGS: 179 01:24:31 -864.707703 2.110612 BFGS: 180 01:24:31 -864.742217 2.110468 BFGS: 181 01:24:31 -864.776653 2.110370 BFGS: 182 01:24:32 -864.811006 2.110314 BFGS: 183 01:24:32 -864.845273 2.110299 BFGS: 184 01:24:32 -864.879454 2.110321 BFGS: 185 01:24:32 -864.913543 2.110380 BFGS: 186 01:24:32 -864.947540 2.110472 BFGS: 187 01:24:33 -864.981441 2.110596 BFGS: 188 01:24:33 -865.015244 2.110751 BFGS: 189 01:24:33 -865.048948 2.110935 BFGS: 190 01:24:34 -865.082549 2.111145 BFGS: 191 01:24:34 -865.116047 2.111382 BFGS: 192 01:24:35 -865.149440 2.111643 BFGS: 193 01:24:35 -865.182726 2.111928 BFGS: 194 01:24:36 -865.215904 2.112235 BFGS: 195 01:24:36 -865.248973 2.112563 BFGS: 196 01:24:36 -865.281932 2.112912 BFGS: 197 01:24:36 -865.314780 2.113280 BFGS: 198 01:24:37 -865.347516 2.113666 BFGS: 199 01:24:37 -865.380140 2.114071 BFGS: 200 01:24:37 -865.412652 2.114492 BFGS: 201 01:24:38 -865.445051 2.114929 BFGS: 202 01:24:38 -903.304325 1.831703 BFGS: 203 01:24:38 -865.510444 2.116178 BFGS: 204 01:24:38 -865.544417 2.117099 BFGS: 205 01:24:38 -865.577320 2.118300 BFGS: 206 01:24:38 -865.609363 2.119739 BFGS: 207 01:24:38 -865.640690 2.121384 BFGS: 208 01:24:38 -865.671409 2.123211 BFGS: 209 01:24:39 -865.701602 2.125198 BFGS: 210 01:24:39 -865.731334 2.127326 BFGS: 211 01:24:39 -865.760657 2.129578 BFGS: 212 01:24:39 -865.789613 2.131939 BFGS: 213 01:24:39 -865.818237 2.134397 BFGS: 214 01:24:39 -865.846558 2.136940 BFGS: 215 01:24:39 -865.874601 2.139558 BFGS: 216 01:24:39 -865.902387 2.142243 BFGS: 217 01:24:40 -865.929935 2.144988 BFGS: 218 01:24:40 -865.957259 2.147787 BFGS: 219 01:24:40 -865.984375 2.150632 BFGS: 220 01:24:40 -866.011293 2.153521 BFGS: 221 01:24:40 -866.038026 2.156448 BFGS: 222 01:24:40 -866.064583 2.159410 BFGS: 223 01:24:40 -866.090973 2.162403 BFGS: 224 01:24:40 -866.117205 2.165425 BFGS: 225 01:24:41 -866.143284 2.168474 BFGS: 226 01:24:41 -866.169219 2.171546 BFGS: 227 01:24:41 -866.195015 2.174640 BFGS: 228 01:24:41 -866.220678 2.177755 BFGS: 229 01:24:41 -866.246214 2.180888 BFGS: 230 01:24:41 -866.271628 2.184039 BFGS: 231 01:24:41 -866.296925 2.187206 BFGS: 232 01:24:41 -866.322108 2.190389 BFGS: 233 01:24:42 -866.347183 2.193585 BFGS: 234 01:24:42 -866.372153 2.196796 BFGS: 235 01:24:42 -866.397022 2.200019 BFGS: 236 01:24:42 -866.421793 2.203255 BFGS: 237 01:24:42 -866.446470 2.206503 BFGS: 238 01:24:42 -866.471057 2.209762 BFGS: 239 01:24:42 -866.495556 2.213032 BFGS: 240 01:24:42 -866.519970 2.216312 BFGS: 241 01:24:43 -814.512763 3.349005 BFGS: 242 01:24:43 -814.537108 3.351226 BFGS: 243 01:24:43 -814.561333 3.353455 BFGS: 244 01:24:43 -814.585440 3.355699 BFGS: 245 01:24:43 -814.609433 3.357960 BFGS: 246 01:24:43 -814.633317 3.360241 BFGS: 247 01:24:43 -814.657096 3.362542 BFGS: 248 01:24:43 -814.680773 3.364865 BFGS: 249 01:24:44 -814.704354 3.367209 BFGS: 250 01:24:44 -814.727841 3.369575 BFGS: 251 01:24:44 -814.751238 3.371963 BFGS: 252 01:24:44 -814.774550 3.374373 BFGS: 253 01:24:44 -814.797777 3.376804 BFGS: 254 01:24:44 -814.820925 3.379257 BFGS: 255 01:24:44 -814.843994 3.381732 BFGS: 256 01:24:45 -814.866988 3.384228 BFGS: 257 01:24:45 -814.889909 3.386744 BFGS: 258 01:24:45 -814.912758 3.389282 BFGS: 259 01:24:45 -814.935539 3.391841 BFGS: 260 01:24:45 -814.958252 3.394420 BFGS: 261 01:24:45 -814.980899 3.397020 BFGS: 262 01:24:45 -815.003482 3.399639 BFGS: 263 01:24:45 -815.026003 3.402280 BFGS: 264 01:24:46 -815.048462 3.404940 BFGS: 265 01:24:46 -815.070861 3.407620 BFGS: 266 01:24:46 -815.093201 3.410320 BFGS: 267 01:24:46 -815.115484 3.413040 BFGS: 268 01:24:46 -815.137710 3.415779 BFGS: 269 01:24:46 -815.159880 3.418538 BFGS: 270 01:24:46 -815.181995 3.421317 BFGS: 271 01:24:46 -815.204055 3.424114 BFGS: 272 01:24:47 -815.226063 3.426931 BFGS: 273 01:24:47 -815.248017 3.429767 BFGS: 274 01:24:47 -815.269919 3.432621 BFGS: 275 01:24:47 -815.291770 3.435495 BFGS: 276 01:24:47 -815.313569 3.438387 BFGS: 277 01:24:47 -815.335317 3.441298 BFGS: 278 01:24:47 -815.357015 3.444227 BFGS: 279 01:24:47 -815.378662 3.447175 BFGS: 280 01:24:48 -815.400259 3.450141 BFGS: 281 01:24:48 -815.421807 3.453125 BFGS: 282 01:24:48 -815.443304 3.456127 BFGS: 283 01:24:48 -815.464752 3.459148 BFGS: 284 01:24:48 -815.486150 3.462186 BFGS: 285 01:24:48 -815.507499 3.465242 BFGS: 286 01:24:48 -815.528797 3.468315 BFGS: 287 01:24:48 -815.550045 3.471406 BFGS: 288 01:24:49 -815.571243 3.474514 BFGS: 289 01:24:49 -815.592391 3.477640 BFGS: 290 01:24:49 -815.613487 3.480783 BFGS: 291 01:24:49 -815.634533 3.483943 BFGS: 292 01:24:49 -815.655526 3.487120 BFGS: 293 01:24:49 -815.676468 3.490314 BFGS: 294 01:24:50 -815.697356 3.493524 BFGS: 295 01:24:50 -815.718192 3.496751 BFGS: 296 01:24:50 -815.738973 3.499995 BFGS: 297 01:24:50 -815.759700 3.503255 BFGS: 298 01:24:50 -815.780372 3.506531 BFGS: 299 01:24:51 -815.800988 3.509823 BFGS: 300 01:24:51 -815.821546 3.513131 BFGS: 301 01:24:52 -815.842047 3.516456 BFGS: 302 01:24:52 -815.862489 3.519795 BFGS: 303 01:24:53 -815.882872 3.523151 BFGS: 304 01:24:53 -815.903194 3.526521 BFGS: 305 01:24:53 -815.923454 3.529907 BFGS: 306 01:24:53 -749.767459 3.815854 BFGS: 307 01:24:54 -749.789460 3.818108 BFGS: 308 01:24:54 -749.812781 3.820579 BFGS: 309 01:24:54 -749.837425 3.823169 BFGS: 310 01:24:54 -749.863415 3.825808 BFGS: 311 01:24:54 -749.890783 3.828449 BFGS: 312 01:24:55 -749.919575 3.831057 BFGS: 313 01:24:55 -749.949843 3.833607 BFGS: 314 01:24:55 -749.981646 3.836080 BFGS: 315 01:24:55 -750.015054 3.838462 BFGS: 316 01:24:55 -750.050139 3.840741 BFGS: 317 01:24:56 -750.086982 3.842908 BFGS: 318 01:24:56 -750.125672 3.844955 BFGS: 319 01:24:56 -750.166303 3.846873 BFGS: 320 01:24:56 -750.208977 3.848656 BFGS: 321 01:24:56 -750.253807 3.850296 BFGS: 322 01:24:57 -750.300913 3.851786 BFGS: 323 01:24:57 -750.350425 3.853118 BFGS: 324 01:24:57 -750.402484 3.854284 BFGS: 325 01:24:57 -750.457247 3.855275 BFGS: 326 01:24:58 -750.514881 3.856081 BFGS: 327 01:24:58 -750.575570 3.856693 BFGS: 328 01:24:58 -750.639519 3.857098 BFGS: 329 01:24:58 -750.706950 3.857283 BFGS: 330 01:24:58 -750.778111 3.857235 BFGS: 331 01:24:59 -750.853278 3.856937 BFGS: 332 01:24:59 -750.932758 3.856371 BFGS: 333 01:24:59 -751.016899 3.855517 BFGS: 334 01:24:59 -751.106091 3.854351 BFGS: 335 01:25:00 -751.200780 3.852848 BFGS: 336 01:25:00 -751.301477 3.850977 BFGS: 337 01:25:00 -751.408775 3.848702 BFGS: 338 01:25:00 -816.163646 3.710912 BFGS: 339 01:25:01 -816.179315 3.712300 BFGS: 340 01:25:01 -751.413357 3.836978 BFGS: 341 01:25:01 -751.493083 3.838818 BFGS: 342 01:25:01 -816.114965 3.738874 BFGS: 343 01:25:02 -816.196637 3.733549 BFGS: 344 01:25:02 -751.404994 3.822682 BFGS: 345 01:25:02 -751.501382 3.827501 BFGS: 346 01:25:02 -816.176031 3.745869 BFGS: 347 01:25:03 -751.607614 3.829006 BFGS: 348 01:25:03 -816.258842 3.742530 BFGS: 349 01:25:03 -751.678252 3.825514 BFGS: 350 01:25:04 -751.763983 3.817165 BFGS: 351 01:25:04 -751.849273 3.809628 BFGS: 352 01:25:04 -751.933349 3.802743 BFGS: 353 01:25:04 -752.015416 3.796382 BFGS: 354 01:25:04 -752.094708 3.790439 BFGS: 355 01:25:05 -752.170545 3.784823 BFGS: 356 01:25:05 -752.242385 3.779450 BFGS: 357 01:25:05 -752.309908 3.774245 BFGS: 358 01:25:05 -752.373147 3.769127 BFGS: 359 01:25:06 -752.432720 3.764001 BFGS: 360 01:25:06 -752.490315 3.758732 BFGS: 361 01:25:06 -752.549784 3.753077 BFGS: 362 01:25:06 -775.575421 3.752156 BFGS: 363 01:25:07 -775.668691 3.750723 BFGS: 364 01:25:07 -752.764783 3.733116 BFGS: 365 01:25:07 -775.955145 3.743675 BFGS: 366 01:25:07 -844.022028 2.820956 BFGS: 367 01:25:07 -844.080148 2.801729 BFGS: 368 01:25:08 -817.302967 3.582006 BFGS: 369 01:25:08 -753.090968 3.685291 BFGS: 370 01:25:08 -753.136154 3.668318 BFGS: 371 01:25:08 -753.177859 3.648332 BFGS: 372 01:25:08 -776.382091 3.658926 BFGS: 373 01:25:09 -776.421401 3.634787 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BFGS: 724 01:26:20 -907.410924 1.926982 BFGS: 725 01:26:21 -907.518951 1.912759 BFGS: 726 01:26:21 -829.337736 2.405230 BFGS: 727 01:26:21 -829.448164 2.387568 BFGS: 728 01:26:21 -871.101078 2.699124 BFGS: 729 01:26:21 -907.512046 1.913749 BFGS: 730 01:26:21 -829.347773 2.402920 BFGS: 731 01:26:22 -829.453262 2.386812 BFGS: 732 01:26:22 -871.096277 2.701135 BFGS: 733 01:26:22 -907.507832 1.914283 BFGS: 734 01:26:22 -829.354580 2.401295 BFGS: 735 01:26:22 -829.456906 2.386357 BFGS: 736 01:26:22 -871.093807 2.702416 BFGS: 737 01:26:23 -871.169446 2.680578 BFGS: 738 01:26:23 -829.375550 2.397450 BFGS: 739 01:26:23 -907.551616 1.906753 BFGS: 740 01:26:23 -829.440693 2.388081 BFGS: 741 01:26:23 -907.563384 1.904642 BFGS: 742 01:26:23 -829.452419 2.386425 BFGS: 743 01:26:24 -829.456898 2.385846 BFGS: 744 01:26:24 -871.122530 2.693012 BFGS: 745 01:26:24 -871.175783 2.677548 BFGS: 746 01:26:24 -829.394230 2.393394 BFGS: 747 01:26:24 -907.553299 1.906944 BFGS: 748 01:26:24 -829.448184 2.386446 BFGS: 749 01:26:24 -907.561656 1.905415 BFGS: 750 01:26:25 -907.565986 1.904587 BFGS: 751 01:26:25 -829.261677 2.408778 BFGS: 752 01:26:25 -829.407938 2.390521 BFGS: 753 01:26:25 -871.147677 2.689471 BFGS: 754 01:26:25 -907.535997 1.910056 BFGS: 755 01:26:25 -829.333719 2.398843 BFGS: 756 01:26:25 -829.442502 2.386260 BFGS: 757 01:26:26 -871.126166 2.696053 BFGS: 758 01:26:26 -907.519484 1.912674 BFGS: 759 01:26:26 -829.363746 2.395043 BFGS: 760 01:26:26 -829.458376 2.384702 BFGS: 761 01:26:26 -871.114192 2.699548 BFGS: 762 01:26:26 -907.510145 1.913972 BFGS: 763 01:26:27 -829.380910 2.393047 BFGS: 764 01:26:27 -907.561466 1.905767 BFGS: 765 01:26:27 -829.438626 2.386776 BFGS: 766 01:26:27 -829.456296 2.385078 BFGS: 767 01:26:27 -871.123965 2.696293 BFGS: 768 01:26:27 -907.513798 1.913522 BFGS: 769 01:26:27 -829.383258 2.392445 BFGS: 770 01:26:28 -907.562092 1.905753 BFGS: 771 01:26:28 -829.439951 2.386630 BFGS: 772 01:26:28 -829.457356 2.385057 BFGS: 773 01:26:28 -907.449764 1.921615 BFGS: 774 01:26:28 -907.521775 1.912359 BFGS: 775 01:26:28 -829.377371 2.392528 BFGS: 776 01:26:29 -907.566188 1.905145 BFGS: 777 01:26:29 -829.436098 2.386816 BFGS: 778 01:26:29 -829.453781 2.385307 BFGS: 779 01:26:29 -907.458627 1.920536 BFGS: 780 01:26:29 -907.525823 1.911825 BFGS: 781 01:26:29 -829.376344 2.392130 BFGS: 782 01:26:30 -907.568200 1.904959 BFGS: 783 01:26:30 -829.435177 2.386704 BFGS: 784 01:26:30 -829.452864 2.385281 BFGS: 785 01:26:30 -907.463911 1.919896 BFGS: 786 01:26:30 -907.528007 1.911583 BFGS: 787 01:26:30 -829.377546 2.391557 BFGS: 788 01:26:30 -907.569212 1.904967 BFGS: 789 01:26:31 -829.435685 2.386475 BFGS: 790 01:26:31 -829.453274 2.385143 BFGS: 791 01:26:31 -907.467274 1.919484 BFGS: 792 01:26:31 -907.529225 1.911487 BFGS: 793 01:26:31 -829.379716 2.390948 BFGS: 794 01:26:31 -907.569717 1.905067 BFGS: 795 01:26:31 -829.436890 2.386211 BFGS: 796 01:26:32 -829.454351 2.384966 BFGS: 797 01:26:32 -907.469507 1.919203 BFGS: 798 01:26:32 -907.529906 1.911465 BFGS: 799 01:26:32 -829.382248 2.390360 BFGS: 800 01:26:32 -907.569955 1.905207 BFGS: 801 01:26:32 -829.438425 2.385945 BFGS: 802 01:26:32 -829.455760 2.384780 BFGS: 803 01:26:33 -907.471024 1.919000 BFGS: 804 01:26:33 -907.530269 1.911482 BFGS: 805 01:26:33 -829.384850 2.389815 BFGS: 806 01:26:33 -907.570049 1.905361 BFGS: 807 01:26:33 -829.440100 2.385690 BFGS: 808 01:26:33 -829.457328 2.384596 BFGS: 809 01:26:34 -907.472054 1.918848 BFGS: 810 01:26:34 -907.530434 1.911519 BFGS: 811 01:26:34 -829.387383 2.389319 BFGS: 812 01:26:34 -907.570068 1.905518 BFGS: 813 01:26:34 -829.441819 2.385449 BFGS: 814 01:26:34 -829.458962 2.384419 BFGS: 815 01:26:35 -907.472736 1.918730 BFGS: 816 01:26:35 -907.530467 1.911566 BFGS: 817 01:26:35 -829.389786 2.388869 BFGS: 818 01:26:35 -907.570048 1.905670 BFGS: 819 01:26:35 -829.443529 2.385223 BFGS: 820 01:26:35 -829.460612 2.384247 BFGS: 821 01:26:36 -907.473157 1.918636 BFGS: 822 01:26:36 -907.530411 1.911618 BFGS: 823 01:26:36 -829.392035 2.388461 BFGS: 824 01:26:36 -907.570010 1.905815 BFGS: 825 01:26:36 -829.445206 2.385009 BFGS: 826 01:26:36 -829.462253 2.384081 BFGS: 827 01:26:36 -907.473378 1.918560 BFGS: 828 01:26:36 -907.530290 1.911672 BFGS: 829 01:26:37 -829.394128 2.388091 BFGS: 830 01:26:37 -907.569966 1.905951 BFGS: 831 01:26:37 -829.446838 2.384805 BFGS: 832 01:26:37 -829.463871 2.383918 BFGS: 833 01:26:37 -907.473441 1.918497 BFGS: 834 01:26:37 -907.530123 1.911725 BFGS: 835 01:26:37 -829.396071 2.387752 BFGS: 836 01:26:38 -907.569923 1.906079 BFGS: 837 01:26:38 -829.448420 2.384609 BFGS: 838 01:26:38 -829.465460 2.383757 BFGS: 839 01:26:38 -907.473377 1.918444 BFGS: 840 01:26:38 -907.529920 1.911776 BFGS: 841 01:26:38 -829.397879 2.387442 BFGS: 842 01:26:39 -907.569883 1.906198 BFGS: 843 01:26:39 -829.449954 2.384419 BFGS: 844 01:26:39 -829.467019 2.383596 BFGS: 845 01:26:39 -907.473212 1.918399 BFGS: 846 01:26:39 -907.529690 1.911826 BFGS: 847 01:26:39 -829.399564 2.387155 BFGS: 848 01:26:39 -907.569850 1.906309 BFGS: 849 01:26:40 -829.451443 2.384233 BFGS: 850 01:26:40 -907.577652 1.905175 BFGS: 851 01:26:40 -829.462148 2.383762 BFGS: 852 01:26:40 -829.466089 2.383600 BFGS: 853 01:26:40 -907.480637 1.918095 BFGS: 854 01:26:40 -907.533268 1.911751 BFGS: 855 01:26:40 -829.401011 2.386690 BFGS: 856 01:26:40 -907.570914 1.906404 BFGS: 857 01:26:41 -829.453024 2.384025 BFGS: 858 01:26:41 -907.578228 1.905310 BFGS: 859 01:26:41 -829.463685 2.383607 BFGS: 860 01:26:41 -829.467538 2.383462 BFGS: 861 01:26:41 -907.485509 1.917984 BFGS: 862 01:26:41 -907.535286 1.911826 BFGS: 863 01:26:41 -829.405026 2.386214 BFGS: 864 01:26:42 -907.571055 1.906631 BFGS: 865 01:26:42 -829.456037 2.383779 BFGS: 866 01:26:42 -907.578018 1.905570 BFGS: 867 01:26:42 -829.466479 2.383405 BFGS: 868 01:26:42 -829.470220 2.383275 BFGS: 869 01:26:42 -907.488414 1.918034 BFGS: 870 01:26:42 -907.536227 1.912012 BFGS: 871 01:26:42 -829.409742 2.385744 BFGS: 872 01:26:43 -907.570674 1.906932 BFGS: 873 01:26:43 -829.459710 2.383508 BFGS: 874 01:26:43 -907.577391 1.905894 BFGS: 875 01:26:43 -829.469941 2.383170 BFGS: 876 01:26:43 -907.579115 1.905688 BFGS: 877 01:26:43 -907.580128 1.905580 BFGS: 878 01:26:44 -829.316175 2.394316 BFGS: 879 01:26:44 -829.416145 2.386450 BFGS: 880 01:26:44 -907.501744 1.913101 BFGS: 881 01:26:44 -907.564179 1.907404 BFGS: 882 01:26:44 -829.333214 2.392220 BFGS: 883 01:26:44 -829.432085 2.385228 BFGS: 884 01:26:44 -907.480439 1.914945 BFGS: 885 01:26:45 -907.551206 1.908803 BFGS: 886 01:26:45 -829.346624 2.390881 BFGS: 887 01:26:45 -829.444343 2.384429 BFGS: 888 01:26:45 -907.464395 1.916297 BFGS: 889 01:26:45 -907.541246 1.909845 BFGS: 890 01:26:46 -829.356845 2.389957 BFGS: 891 01:26:46 -829.453513 2.383854 BFGS: 892 01:26:46 -907.452499 1.917267 BFGS: 893 01:26:46 -907.533786 1.910604 BFGS: 894 01:26:46 -829.364573 2.389294 BFGS: 895 01:26:46 -829.460375 2.383416 BFGS: 896 01:26:46 -907.443737 1.917952 BFGS: 897 01:26:47 -907.528253 1.911152 BFGS: 898 01:26:47 -829.370430 2.388803 BFGS: 899 01:26:47 -829.465570 2.383068 BFGS: 900 01:26:47 -907.437287 1.918431 BFGS: 901 01:26:47 -907.524155 1.911546 BFGS: 902 01:26:47 -829.374916 2.388427 BFGS: 903 01:26:47 -829.469577 2.382781 BFGS: 904 01:26:47 -907.432521 1.918761 BFGS: 905 01:26:48 -907.521107 1.911829 BFGS: 906 01:26:48 -829.378408 2.388129 BFGS: 907 01:26:48 -829.472739 2.382534 BFGS: 908 01:26:48 -907.428975 1.918984 BFGS: 909 01:26:48 -907.518823 1.912035 BFGS: 910 01:26:48 -829.381190 2.387883 BFGS: 911 01:26:48 -829.475300 2.382315 BFGS: 912 01:26:49 -907.426315 1.919133 BFGS: 913 01:26:49 -907.517093 1.912184 BFGS: 914 01:26:49 -829.383466 2.387672 BFGS: 915 01:26:49 -829.477435 2.382113 BFGS: 916 01:26:49 -907.424298 1.919227 BFGS: 917 01:26:49 -907.515765 1.912293 BFGS: 918 01:26:49 -829.385388 2.387483 BFGS: 919 01:26:49 -829.479269 2.381924 BFGS: 920 01:26:50 -907.422752 1.919282 BFGS: 921 01:26:50 -907.514729 1.912373 BFGS: 922 01:26:50 -829.387062 2.387310 BFGS: 923 01:26:50 -907.583741 1.906387 BFGS: 924 01:26:50 -829.442898 2.383858 BFGS: 925 01:26:51 -829.464360 2.382693 BFGS: 926 01:26:51 -907.441242 1.918094 BFGS: 927 01:26:51 -907.528304 1.911393 BFGS: 928 01:26:51 -829.372103 2.388101 BFGS: 929 01:26:51 -829.470537 2.382228 BFGS: 930 01:26:52 -907.435707 1.918473 BFGS: 931 01:26:52 -907.524074 1.911760 BFGS: 932 01:26:52 -829.378706 2.387644 BFGS: 933 01:26:52 -829.475403 2.381869 BFGS: 934 01:26:53 -907.431405 1.918729 BFGS: 935 01:26:53 -907.520786 1.912030 BFGS: 936 01:26:53 -829.383711 2.387281 BFGS: 937 01:26:54 -829.479268 2.381566 BFGS: 938 01:26:55 -907.428085 1.918903 BFGS: 939 01:26:55 -907.518249 1.912230 BFGS: 940 01:26:56 -829.387621 2.386977 BFGS: 941 01:26:56 -829.482401 2.381299 BFGS: 942 01:26:56 -907.425529 1.919018 BFGS: 943 01:26:57 -907.516286 1.912378 BFGS: 944 01:26:57 -829.390769 2.386714 BFGS: 945 01:26:58 -907.585367 1.906590 BFGS: 946 01:26:58 -829.446602 2.383238 BFGS: 947 01:26:58 -829.468255 2.382034 BFGS: 948 01:26:59 -907.442868 1.917917 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01:27:15 -907.529138 1.911986 BFGS: 1024 01:27:15 -829.399788 2.384801 BFGS: 1025 01:27:15 -829.496015 2.378570 BFGS: 1026 01:27:15 -907.439666 1.918016 BFGS: 1027 01:27:16 -907.523564 1.912378 BFGS: 1028 01:27:16 -829.407943 2.384182 BFGS: 1029 01:27:16 -907.590498 1.907346 BFGS: 1030 01:27:16 -829.463484 2.380494 BFGS: 1031 01:27:17 -829.485459 2.379129 BFGS: 1032 01:27:17 -907.452133 1.917258 BFGS: 1033 01:27:17 -907.533339 1.911746 BFGS: 1034 01:27:17 -829.397186 2.384792 BFGS: 1035 01:27:17 -829.494784 2.378396 BFGS: 1036 01:27:17 -907.444221 1.917736 BFGS: 1037 01:27:17 -907.526787 1.912215 BFGS: 1038 01:27:17 -829.406961 2.384061 BFGS: 1039 01:27:18 -907.592956 1.907274 BFGS: 1040 01:27:18 -829.463205 2.380288 BFGS: 1041 01:27:18 -829.485379 2.378889 BFGS: 1042 01:27:18 -907.455484 1.917063 BFGS: 1043 01:27:18 -907.535607 1.911657 BFGS: 1044 01:27:18 -829.397456 2.384606 BFGS: 1045 01:27:18 -829.495586 2.378089 BFGS: 1046 01:27:19 -907.446840 1.917587 BFGS: 1047 01:27:19 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9856 01:49:29 -829.607938 2.309161 BFGS: 9857 01:49:30 -907.704853 1.892943 BFGS: 9858 01:49:30 -907.741358 1.893447 BFGS: 9859 01:49:30 -829.540059 2.321102 BFGS: 9860 01:49:30 -907.777326 1.893942 BFGS: 9861 01:49:30 -829.622588 2.306579 BFGS: 9862 01:49:30 -829.650965 2.301571 BFGS: 9863 01:49:31 -907.681332 1.892623 BFGS: 9864 01:49:31 -907.718237 1.893130 BFGS: 9865 01:49:31 -829.582866 2.313583 BFGS: 9866 01:49:31 -907.754602 1.893629 BFGS: 9867 01:49:31 -829.664786 2.299129 BFGS: 9868 01:49:32 -907.762814 1.893743 BFGS: 9869 01:49:32 -907.768141 1.893817 BFGS: 9870 01:49:32 -829.490379 2.329766 BFGS: 9871 01:49:32 -829.616888 2.307560 BFGS: 9872 01:49:32 -907.700348 1.892880 BFGS: 9873 01:49:32 -907.736816 1.893384 BFGS: 9874 01:49:33 -829.549207 2.319458 BFGS: 9875 01:49:33 -907.772750 1.893879 BFGS: 9876 01:49:33 -829.631291 2.305023 BFGS: 9877 01:49:33 -829.659552 2.300039 BFGS: 9878 01:49:33 -907.676993 1.892561 BFGS: 9879 01:49:34 -907.713854 1.893069 BFGS: 9880 01:49:34 -829.591651 2.312008 BFGS: 9881 01:49:34 -907.750179 1.893569 BFGS: 9882 01:49:34 -907.773571 1.893890 BFGS: 9883 01:49:34 -829.479932 2.331601 BFGS: 9884 01:49:35 -829.606761 2.309347 BFGS: 9885 01:49:35 -907.705721 1.892957 BFGS: 9886 01:49:35 -907.742157 1.893458 BFGS: 9887 01:49:35 -829.539023 2.321254 BFGS: 9888 01:49:35 -829.664784 2.299119 BFGS: 9889 01:49:35 -907.674172 1.892519 BFGS: 9890 01:49:36 -907.711068 1.893029 BFGS: 9891 01:49:36 -829.596882 2.311097 BFGS: 9892 01:49:36 -907.747427 1.893530 BFGS: 9893 01:49:36 -907.770834 1.893851 BFGS: 9894 01:49:36 -829.485185 2.330694 BFGS: 9895 01:49:36 -829.611877 2.308455 BFGS: 9896 01:49:36 -907.702991 1.892918 BFGS: 9897 01:49:37 -907.739460 1.893420 BFGS: 9898 01:49:37 -829.544140 2.320367 BFGS: 9899 01:49:37 -907.775395 1.893914 BFGS: 9900 01:49:37 -829.626366 2.305904 BFGS: 9901 01:49:37 -829.654663 2.300912 BFGS: 9902 01:49:37 -907.679577 1.892599 BFGS: 9903 01:49:38 -907.716444 1.893105 BFGS: 9904 01:49:38 -829.586707 2.312894 BFGS: 9905 01:49:38 -907.752772 1.893603 BFGS: 9906 01:49:38 -907.776173 1.893924 BFGS: 9907 01:49:38 -829.474874 2.332516 BFGS: 9908 01:49:38 -829.601903 2.310217 BFGS: 9909 01:49:39 -907.708262 1.892993 BFGS: 9910 01:49:39 -907.744705 1.893493 BFGS: 9911 01:49:39 -829.534103 2.322141 BFGS: 9912 01:49:39 -829.660061 2.299961 BFGS: 9913 01:49:39 -907.676657 1.892556 BFGS: 9914 01:49:39 -907.713562 1.893064 BFGS: 9915 01:49:39 -829.592100 2.311955 BFGS: 9916 01:49:39 -907.749931 1.893564 BFGS: 9917 01:49:39 -907.773349 1.893885 BFGS: 9918 01:49:40 -829.480284 2.331581 BFGS: 9919 01:49:40 -829.607180 2.309296 BFGS: 9920 01:49:40 -907.705440 1.892953 BFGS: 9921 01:49:40 -907.741920 1.893454 BFGS: 9922 01:49:40 -829.539379 2.321224 BFGS: 9923 01:49:40 -829.665206 2.299059 BFGS: 9924 01:49:40 -907.673875 1.892517 BFGS: 9925 01:49:41 -907.710817 1.893025 BFGS: 9926 01:49:41 -829.597243 2.311058 BFGS: 9927 01:49:41 -907.747222 1.893526 BFGS: 9928 01:49:41 -907.770655 1.893847 BFGS: 9929 01:49:41 -829.485443 2.330688 BFGS: 9930 01:49:41 -829.612209 2.308418 BFGS: 9931 01:49:41 -907.702748 1.892915 BFGS: 9932 01:49:42 -907.739264 1.893417 BFGS: 9933 01:49:42 -829.544406 2.320350 BFGS: 9934 01:49:42 -907.775245 1.893910 BFGS: 9935 01:49:42 -829.626672 2.305869 BFGS: 9936 01:49:42 -829.654989 2.300869 BFGS: 9937 01:49:42 -907.679329 1.892597 BFGS: 9938 01:49:42 -907.716243 1.893103 BFGS: 9939 01:49:42 -829.586968 2.312872 BFGS: 9940 01:49:42 -907.752618 1.893600 BFGS: 9941 01:49:43 -907.776046 1.893920 BFGS: 9942 01:49:43 -829.475027 2.332528 BFGS: 9943 01:49:43 -829.602139 2.310198 BFGS: 9944 01:49:43 -907.708069 1.892990 BFGS: 9945 01:49:43 -907.744560 1.893490 BFGS: 9946 01:49:43 -829.534270 2.322141 BFGS: 9947 01:49:43 -829.660312 2.299930 BFGS: 9948 01:49:44 -907.676443 1.892554 BFGS: 9949 01:49:44 -907.713398 1.893062 BFGS: 9950 01:49:44 -829.592282 2.311945 BFGS: 9951 01:49:44 -907.749814 1.893561 BFGS: 9952 01:49:44 -907.773260 1.893882 BFGS: 9953 01:49:45 -829.480357 2.331604 BFGS: 9954 01:49:45 -829.607341 2.309287 BFGS: 9955 01:49:45 -907.705282 1.892951 BFGS: 9956 01:49:45 -907.741811 1.893452 BFGS: 9957 01:49:45 -829.539470 2.321236 BFGS: 9958 01:49:45 -829.665385 2.299039 BFGS: 9959 01:49:46 -907.673696 1.892516 BFGS: 9960 01:49:46 -907.710688 1.893024 BFGS: 9961 01:49:46 -829.597353 2.311059 BFGS: 9962 01:49:46 -907.747141 1.893524 BFGS: 9963 01:49:46 -907.770603 1.893845 BFGS: 9964 01:49:46 -829.485440 2.330722 BFGS: 9965 01:49:46 -829.612300 2.308420 BFGS: 9966 01:49:47 -907.702625 1.892914 BFGS: 9967 01:49:47 -907.739190 1.893415 BFGS: 9968 01:49:47 -829.544426 2.320373 BFGS: 9969 01:49:47 -907.775219 1.893907 BFGS: 9970 01:49:47 -829.626744 2.305872 BFGS: 9971 01:49:47 -829.655084 2.300865 BFGS: 9972 01:49:48 -907.679196 1.892597 BFGS: 9973 01:49:48 -907.716160 1.893102 BFGS: 9974 01:49:48 -829.586992 2.312888 BFGS: 9975 01:49:48 -907.752583 1.893599 BFGS: 9976 01:49:48 -907.776039 1.893918 BFGS: 9977 01:49:49 -829.474939 2.332576 BFGS: 9978 01:49:49 -829.602147 2.310214 BFGS: 9979 01:49:49 -907.707991 1.892990 BFGS: 9980 01:49:49 -907.744531 1.893489 BFGS: 9981 01:49:49 -829.534207 2.322178 BFGS: 9982 01:49:49 -829.660343 2.299936 BFGS: 9983 01:49:50 -907.676343 1.892555 BFGS: 9984 01:49:50 -907.713347 1.893062 BFGS: 9985 01:49:50 -829.592244 2.311970 BFGS: 9986 01:49:50 -907.749812 1.893560 BFGS: 9987 01:49:50 -907.773286 1.893880 BFGS: 9988 01:49:50 -829.480205 2.331661 BFGS: 9989 01:49:50 -829.607287 2.309313 BFGS: 9990 01:49:51 -907.705237 1.892951 BFGS: 9991 01:49:51 -907.741814 1.893451 BFGS: 9992 01:49:51 -829.539345 2.321281 BFGS: 9993 01:49:51 -829.665356 2.299055 BFGS: 9994 01:49:51 -907.673628 1.892517 BFGS: 9995 01:49:51 -907.710668 1.893024 BFGS: 9996 01:49:52 -829.597254 2.311094 BFGS: 9997 01:49:52 -907.747170 1.893523 BFGS: 9998 01:49:52 -907.770659 1.893844 BFGS: 9999 01:49:52 -829.485230 2.330787 BFGS: 10000 01:49:52 -829.612187 2.308455 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1552496165663877 eV/Angstrom Maximum stress component: 0.14384414132655773 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'] basis = [[6.57576180e-02 9.34242382e-01 1.30770891e-01] [6.57576180e-02 1.31515236e-01 1.30770891e-01] [8.68484764e-01 9.34242382e-01 1.30770891e-01] [9.34242382e-01 6.57576180e-02 8.69229109e-01] [1.31515236e-01 6.57576180e-02 8.69229109e-01] [9.34242382e-01 8.68484764e-01 8.69229109e-01] [7.32424285e-01 2.67575715e-01 4.64104224e-01] [7.32424285e-01 4.64848569e-01 4.64104224e-01] [5.35151431e-01 2.67575715e-01 4.64104224e-01] [6.00909049e-01 3.99090951e-01 2.02562442e-01] [7.98181903e-01 3.99090951e-01 2.02562442e-01] [6.00909049e-01 2.01818097e-01 2.02562442e-01] [3.99090951e-01 6.00909049e-01 7.97437558e-01] [3.99090951e-01 7.98181903e-01 7.97437558e-01] [2.01818097e-01 6.00909049e-01 7.97437558e-01] [2.67575715e-01 7.32424285e-01 5.35895776e-01] [4.64848569e-01 7.32424285e-01 5.35895776e-01] [2.67575715e-01 5.35151431e-01 5.35895776e-01] [1.13527155e-01 8.86472845e-01 7.44398457e-02] [1.13527155e-01 2.27054311e-01 7.44398457e-02] [7.72945689e-01 8.86472845e-01 7.44398457e-02] [8.86472845e-01 1.13527155e-01 9.25560154e-01] [2.27054311e-01 1.13527155e-01 9.25560154e-01] [8.86472845e-01 7.72945689e-01 9.25560154e-01] [7.80193822e-01 2.19806178e-01 4.07773179e-01] [7.80193822e-01 5.60387644e-01 4.07773179e-01] [4.39612356e-01 2.19806178e-01 4.07773179e-01] [5.53139511e-01 4.46860489e-01 2.58893488e-01] [8.93720977e-01 4.46860489e-01 2.58893488e-01] [5.53139511e-01 1.06279023e-01 2.58893488e-01] [4.46860489e-01 5.53139511e-01 7.41106512e-01] [4.46860489e-01 8.93720977e-01 7.41106512e-01] [1.06279023e-01 5.53139511e-01 7.41106512e-01] [2.19806178e-01 7.80193822e-01 5.92226821e-01] [5.60387644e-01 7.80193822e-01 5.92226821e-01] [2.19806178e-01 4.39612356e-01 5.92226821e-01] [6.87671530e-01 1.26569664e-01 1.56147271e-01] [8.73430336e-01 5.61101865e-01 1.56147271e-01] [4.38898135e-01 3.12328470e-01 1.56147271e-01] [1.26569664e-01 6.87671530e-01 8.43852729e-01] [5.61101865e-01 8.73430336e-01 8.43852729e-01] [3.12328470e-01 4.38898135e-01 8.43852729e-01] [3.54338197e-01 4.59902998e-01 4.89480604e-01] [5.40097002e-01 8.94435199e-01 4.89480604e-01] [1.05564801e-01 6.45661803e-01 4.89480604e-01] [7.93236331e-01 2.10048632e-02 1.77186062e-01] [2.27768532e-01 2.06763669e-01 1.77186062e-01] [9.78995137e-01 7.72231468e-01 1.77186062e-01] [2.10048632e-02 7.93236331e-01 8.22813938e-01] [2.06763669e-01 2.27768532e-01 8.22813938e-01] [7.72231468e-01 9.78995137e-01 8.22813938e-01] [4.59902998e-01 3.54338197e-01 5.10519396e-01] [8.94435199e-01 5.40097002e-01 5.10519396e-01] [6.45661803e-01 1.05564801e-01 5.10519396e-01] [3.12328470e-01 8.73430336e-01 8.43852729e-01] [1.26569664e-01 4.38898135e-01 8.43852729e-01] [5.61101865e-01 6.87671530e-01 8.43852729e-01] [8.73430336e-01 3.12328470e-01 1.56147271e-01] [4.38898135e-01 1.26569664e-01 1.56147271e-01] [6.87671530e-01 5.61101865e-01 1.56147271e-01] [9.78995137e-01 2.06763669e-01 1.77186062e-01] [7.93236331e-01 7.72231468e-01 1.77186062e-01] [2.27768532e-01 2.10048632e-02 1.77186062e-01] [5.40097002e-01 6.45661803e-01 4.89480604e-01] [1.05564801e-01 4.59902998e-01 4.89480604e-01] [3.54338197e-01 8.94435199e-01 4.89480604e-01] [6.45661803e-01 5.40097002e-01 5.10519396e-01] [4.59902998e-01 1.05564801e-01 5.10519396e-01] [8.94435199e-01 3.54338197e-01 5.10519396e-01] [2.06763669e-01 9.78995137e-01 8.22813938e-01] [7.72231468e-01 7.93236331e-01 8.22813938e-01] [2.10048632e-02 2.27768532e-01 8.22813938e-01] [6.55583652e-01 1.36584653e-01 8.89674401e-02] [8.63415347e-01 5.18998999e-01 8.89674401e-02] [4.81001001e-01 3.44416348e-01 8.89674401e-02] [1.36584653e-01 6.55583652e-01 9.11032560e-01] [5.18998999e-01 8.63415347e-01 9.11032560e-01] [3.44416348e-01 4.81001001e-01 9.11032560e-01] [3.22250318e-01 4.69917986e-01 4.22300773e-01] [5.30082014e-01 8.52332332e-01 4.22300773e-01] [1.47667668e-01 6.77749682e-01 4.22300773e-01] [8.03251320e-01 9.88916985e-01 2.44365893e-01] [1.85665665e-01 1.96748680e-01 2.44365893e-01] [1.10830152e-02 8.14334335e-01 2.44365893e-01] [9.88916985e-01 8.03251320e-01 7.55634107e-01] [1.96748680e-01 1.85665665e-01 7.55634107e-01] [8.14334335e-01 1.10830152e-02 7.55634107e-01] [4.69917986e-01 3.22250318e-01 5.77699227e-01] [8.52332332e-01 5.30082014e-01 5.77699227e-01] [6.77749682e-01 1.47667668e-01 5.77699227e-01] [3.44416348e-01 8.63415347e-01 9.11032560e-01] [1.36584653e-01 4.81001001e-01 9.11032560e-01] [5.18998999e-01 6.55583652e-01 9.11032560e-01] [8.63415347e-01 3.44416348e-01 8.89674401e-02] [4.81001001e-01 1.36584653e-01 8.89674401e-02] [6.55583652e-01 5.18998999e-01 8.89674401e-02] [1.10830152e-02 1.96748680e-01 2.44365893e-01] [8.03251320e-01 8.14334335e-01 2.44365893e-01] [1.85665665e-01 9.88916985e-01 2.44365893e-01] [5.30082014e-01 6.77749682e-01 4.22300773e-01] [1.47667668e-01 4.69917986e-01 4.22300773e-01] [3.22250318e-01 8.52332332e-01 4.22300773e-01] [6.77749682e-01 5.30082014e-01 5.77699227e-01] [4.69917986e-01 1.47667668e-01 5.77699227e-01] [8.52332332e-01 3.22250318e-01 5.77699227e-01] [1.96748680e-01 1.10830152e-02 7.55634107e-01] [8.14334335e-01 8.03251320e-01 7.55634107e-01] [9.88916985e-01 1.85665665e-01 7.55634107e-01] [6.32438539e-01 6.85929865e-01 6.70891923e-02] [3.14070135e-01 9.46508674e-01 6.70891923e-02] [5.34913261e-02 3.67561461e-01 6.70891923e-02] [6.85929865e-01 6.32438539e-01 9.32910808e-01] [9.46508674e-01 3.14070135e-01 9.32910808e-01] [3.67561461e-01 5.34913261e-02 9.32910808e-01] [2.99105206e-01 1.92631987e-02 4.00422526e-01] [9.80736801e-01 2.79842007e-01 4.00422526e-01] [7.20157993e-01 7.00894794e-01 4.00422526e-01] [3.52596532e-01 9.65771873e-01 2.66244141e-01] [6.13175341e-01 6.47403468e-01 2.66244141e-01] [3.42281274e-02 3.86824659e-01 2.66244141e-01] [9.65771873e-01 3.52596532e-01 7.33755859e-01] [6.47403468e-01 6.13175341e-01 7.33755859e-01] [3.86824659e-01 3.42281274e-02 7.33755859e-01] [1.92631987e-02 2.99105206e-01 5.99577474e-01] [2.79842007e-01 9.80736801e-01 5.99577474e-01] [7.00894794e-01 7.20157993e-01 5.99577474e-01] [3.67561461e-01 3.14070135e-01 9.32910808e-01] [6.85929865e-01 5.34913261e-02 9.32910808e-01] [9.46508674e-01 6.32438539e-01 9.32910808e-01] [3.14070135e-01 3.67561461e-01 6.70891923e-02] [5.34913261e-02 6.85929865e-01 6.70891923e-02] [6.32438539e-01 9.46508674e-01 6.70891923e-02] [3.42281274e-02 6.47403468e-01 2.66244141e-01] [3.52596532e-01 3.86824659e-01 2.66244141e-01] [6.13175341e-01 9.65771873e-01 2.66244141e-01] [9.80736801e-01 7.00894794e-01 4.00422526e-01] [7.20157993e-01 1.92631987e-02 4.00422526e-01] [2.99105206e-01 2.79842007e-01 4.00422526e-01] [7.00894794e-01 9.80736801e-01 5.99577474e-01] [1.92631987e-02 7.20157993e-01 5.99577474e-01] [2.79842007e-01 2.99105206e-01 5.99577474e-01] [6.47403468e-01 3.42281274e-02 7.33755859e-01] [3.86824659e-01 3.52596532e-01 7.33755859e-01] [9.65771873e-01 6.13175341e-01 7.33755859e-01] [5.01552090e-01 8.35193071e-01 2.07066030e-02] [1.64806929e-01 6.66359019e-01 2.07066030e-02] [3.33640981e-01 4.98447910e-01 2.07066030e-02] [8.35193071e-01 5.01552090e-01 9.79293397e-01] [6.66359019e-01 1.64806929e-01 9.79293397e-01] [4.98447910e-01 3.33640981e-01 9.79293397e-01] [1.68218757e-01 1.68526405e-01 3.54039936e-01] [8.31473595e-01 9.99692352e-01 3.54039936e-01] [3.07648026e-04 8.31781243e-01 3.54039936e-01] [5.01859738e-01 8.34885423e-01 3.12626730e-01] [3.33025685e-01 4.98140262e-01 3.12626730e-01] [1.65114577e-01 6.66974315e-01 3.12626730e-01] [8.34885423e-01 5.01859738e-01 6.87373270e-01] [4.98140262e-01 3.33025685e-01 6.87373270e-01] [6.66974315e-01 1.65114577e-01 6.87373270e-01] [1.68526405e-01 1.68218757e-01 6.45960064e-01] [9.99692352e-01 8.31473595e-01 6.45960064e-01] [8.31781243e-01 3.07648027e-04 6.45960064e-01] [4.98447910e-01 1.64806929e-01 9.79293397e-01] [8.35193071e-01 3.33640981e-01 9.79293397e-01] [6.66359019e-01 5.01552090e-01 9.79293397e-01] [1.64806929e-01 4.98447910e-01 2.07066030e-02] [3.33640981e-01 8.35193071e-01 2.07066030e-02] [5.01552090e-01 6.66359019e-01 2.07066030e-02] [1.65114577e-01 4.98140262e-01 3.12626730e-01] [5.01859738e-01 6.66974315e-01 3.12626730e-01] [3.33025685e-01 8.34885423e-01 3.12626730e-01] [8.31473595e-01 8.31781243e-01 3.54039936e-01] [3.07648027e-04 1.68526405e-01 3.54039936e-01] [1.68218757e-01 9.99692352e-01 3.54039936e-01] [8.31781243e-01 8.31473595e-01 6.45960064e-01] [1.68526405e-01 3.07648027e-04 6.45960064e-01] [9.99692352e-01 1.68218757e-01 6.45960064e-01] [4.98140262e-01 1.65114577e-01 6.87373270e-01] [6.66974315e-01 5.01859738e-01 6.87373270e-01] [8.34885423e-01 3.33025685e-01 6.87373270e-01]] cellpar = Cell([[9.420083423577037, 1.0106926894006182e-17, -1.783605160161037e-35], [-4.710041711788518, 8.158031550586397, -3.327020053533505e-35], [-2.0112987615257045e-35, -1.0757592367640415e-34, 24.42144469908674]]) forces = [[-4.06991847e-01 2.34976852e-01 -5.37743134e-02] [-2.34245701e-17 -4.69953704e-01 -5.37743134e-02] [ 4.06991847e-01 2.34976852e-01 -5.37743134e-02] [ 4.06991847e-01 -2.34976852e-01 5.37743134e-02] [-4.06991847e-01 -2.34976852e-01 5.37743134e-02] [ 8.87895295e-17 4.69953704e-01 5.37743134e-02] [-4.06991847e-01 2.34976852e-01 -5.37743134e-02] [-1.54154489e-16 -4.69953704e-01 -5.37743134e-02] [ 4.06991847e-01 2.34976852e-01 -5.37743134e-02] [ 4.06991847e-01 -2.34976852e-01 5.37743134e-02] [-4.06991847e-01 -2.34976852e-01 5.37743134e-02] [ 2.34245701e-17 4.69953704e-01 5.37743134e-02] [-4.06991847e-01 2.34976852e-01 -5.37743134e-02] [ 2.22327729e-17 -4.69953704e-01 -5.37743134e-02] [ 4.06991847e-01 2.34976852e-01 -5.37743134e-02] [ 4.06991847e-01 -2.34976852e-01 5.37743134e-02] [-4.06991847e-01 -2.34976852e-01 5.37743134e-02] [ 1.54154489e-16 4.69953704e-01 5.37743134e-02] [-2.74412588e-01 1.58432182e-01 2.17613016e-01] [ 3.04917980e-17 -3.16864364e-01 2.17613016e-01] [ 2.74412588e-01 1.58432182e-01 2.17613016e-01] [ 2.74412588e-01 -1.58432182e-01 -2.17613016e-01] [-2.74412588e-01 -1.58432182e-01 -2.17613016e-01] [ 5.27749288e-17 3.16864364e-01 -2.17613016e-01] [-2.74412588e-01 1.58432182e-01 2.17613016e-01] [-2.50193532e-17 -3.16864364e-01 2.17613016e-01] [ 2.74412588e-01 1.58432182e-01 2.17613016e-01] [ 2.74412588e-01 -1.58432182e-01 -2.17613016e-01] [-2.74412588e-01 -1.58432182e-01 -2.17613016e-01] [-2.73622240e-18 3.16864364e-01 -2.17613016e-01] [-2.74412588e-01 1.58432182e-01 2.17613016e-01] [ 7.30280859e-17 -3.16864364e-01 2.17613016e-01] [ 2.74412588e-01 1.58432182e-01 2.17613016e-01] [ 2.74412588e-01 -1.58432182e-01 -2.17613016e-01] [-2.74412588e-01 -1.58432182e-01 -2.17613016e-01] [-7.30280859e-17 3.16864364e-01 -2.17613016e-01] [ 1.27464537e-01 -1.11714492e+00 2.15524962e+00] [ 9.03743612e-01 6.68959987e-01 2.15524962e+00] [-1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.27464537e-01 1.11714492e+00 -2.15524962e+00] [ 9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [ 1.27464537e-01 -1.11714492e+00 2.15524962e+00] [ 9.03743612e-01 6.68959987e-01 2.15524962e+00] [-1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.27464537e-01 1.11714492e+00 -2.15524962e+00] [ 9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [ 1.27464537e-01 -1.11714492e+00 2.15524962e+00] [ 9.03743612e-01 6.68959987e-01 2.15524962e+00] [-1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.27464537e-01 1.11714492e+00 -2.15524962e+00] [ 9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [-1.27464537e-01 1.11714492e+00 -2.15524962e+00] [-9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [ 1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.27464537e-01 -1.11714492e+00 2.15524962e+00] [-9.03743612e-01 6.68959987e-01 2.15524962e+00] [-1.27464537e-01 1.11714492e+00 -2.15524962e+00] [-9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [ 1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.27464537e-01 -1.11714492e+00 2.15524962e+00] [-9.03743612e-01 6.68959987e-01 2.15524962e+00] [-1.27464537e-01 1.11714492e+00 -2.15524962e+00] [-9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [ 1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.27464537e-01 -1.11714492e+00 2.15524962e+00] [-9.03743612e-01 6.68959987e-01 2.15524962e+00] [-4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [ 1.13118276e+00 1.86821269e-01 -2.11335684e+00] [-7.27383344e-01 8.86222371e-01 -2.11335684e+00] [-7.27383344e-01 -8.86222371e-01 2.11335684e+00] [-4.03799415e-01 1.07304364e+00 2.11335684e+00] [ 1.13118276e+00 -1.86821269e-01 2.11335684e+00] [-4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [ 1.13118276e+00 1.86821269e-01 -2.11335684e+00] [-7.27383344e-01 8.86222371e-01 -2.11335684e+00] [-7.27383344e-01 -8.86222371e-01 2.11335684e+00] [-4.03799415e-01 1.07304364e+00 2.11335684e+00] [ 1.13118276e+00 -1.86821269e-01 2.11335684e+00] [-4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [ 1.13118276e+00 1.86821269e-01 -2.11335684e+00] [-7.27383344e-01 8.86222371e-01 -2.11335684e+00] [-7.27383344e-01 -8.86222371e-01 2.11335684e+00] [-4.03799415e-01 1.07304364e+00 2.11335684e+00] [ 1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 4.03799415e-01 1.07304364e+00 2.11335684e+00] [-1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 7.27383344e-01 -8.86222371e-01 2.11335684e+00] [ 7.27383344e-01 8.86222371e-01 -2.11335684e+00] [ 4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [-1.13118276e+00 1.86821269e-01 -2.11335684e+00] [ 4.03799415e-01 1.07304364e+00 2.11335684e+00] [-1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 7.27383344e-01 -8.86222371e-01 2.11335684e+00] [ 7.27383344e-01 8.86222371e-01 -2.11335684e+00] [ 4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [-1.13118276e+00 1.86821269e-01 -2.11335684e+00] [ 4.03799415e-01 1.07304364e+00 2.11335684e+00] [-1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 7.27383344e-01 -8.86222371e-01 2.11335684e+00] [ 7.27383344e-01 8.86222371e-01 -2.11335684e+00] [ 4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [-1.13118276e+00 1.86821269e-01 -2.11335684e+00] [ 5.15247173e-01 -1.36930609e-01 5.18428854e-01] [-1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 5.15247173e-01 1.36930609e-01 -5.18428854e-01] [-1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 5.15247173e-01 -1.36930609e-01 5.18428854e-01] [-1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 5.15247173e-01 1.36930609e-01 -5.18428854e-01] [-1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 5.15247173e-01 -1.36930609e-01 5.18428854e-01] [-1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 5.15247173e-01 1.36930609e-01 -5.18428854e-01] [-1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [-5.15247173e-01 1.36930609e-01 -5.18428854e-01] [ 1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-5.15247173e-01 -1.36930609e-01 5.18428854e-01] [ 1.39038201e-01 5.14682446e-01 5.18428854e-01] [-5.15247173e-01 1.36930609e-01 -5.18428854e-01] [ 1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-5.15247173e-01 -1.36930609e-01 5.18428854e-01] [ 1.39038201e-01 5.14682446e-01 5.18428854e-01] [-5.15247173e-01 1.36930609e-01 -5.18428854e-01] [ 1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-5.15247173e-01 -1.36930609e-01 5.18428854e-01] [ 1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.88466580e-01 -5.46163545e-02 8.56055761e-02] [ 2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-3.88466580e-01 5.46163545e-02 -8.56055761e-02] [ 2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-3.88466580e-01 -5.46163545e-02 8.56055761e-02] [ 2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-3.88466580e-01 5.46163545e-02 -8.56055761e-02] [ 2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-3.88466580e-01 -5.46163545e-02 8.56055761e-02] [ 2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-3.88466580e-01 5.46163545e-02 -8.56055761e-02] [ 2.41532441e-01 3.09113750e-01 -8.56055761e-02] [ 3.88466580e-01 5.46163545e-02 -8.56055761e-02] [-2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 3.88466580e-01 -5.46163545e-02 8.56055761e-02] [-2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 3.88466580e-01 5.46163545e-02 -8.56055761e-02] [-2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 3.88466580e-01 -5.46163545e-02 8.56055761e-02] [-2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 3.88466580e-01 5.46163545e-02 -8.56055761e-02] [-2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 3.88466580e-01 -5.46163545e-02 8.56055761e-02] [-2.41532441e-01 -3.09113750e-01 8.56055761e-02]] stress = [ 1.43844141e-01 1.43844141e-01 -3.20164761e-02 1.68938016e-31 9.75367561e-32 5.13907641e-17] energy per atom = -4.608956595287199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0