element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 10:17:03 -131.272395 2.488190 BFGS: 1 10:17:03 -132.010814 2.139270 BFGS: 2 10:17:04 -132.623686 1.457338 BFGS: 3 10:17:04 -133.139870 1.244596 BFGS: 4 10:17:05 -133.308540 1.080535 BFGS: 5 10:17:05 -133.420997 1.005271 BFGS: 6 10:17:06 -133.475053 0.951797 BFGS: 7 10:17:06 -133.618351 0.896699 BFGS: 8 10:17:07 -133.766749 0.846817 BFGS: 9 10:17:07 -133.917682 0.799848 BFGS: 10 10:17:08 -134.069139 0.754574 BFGS: 11 10:17:09 -134.219399 0.710254 BFGS: 12 10:17:09 -134.366944 0.697197 BFGS: 13 10:17:10 -134.510437 0.679543 BFGS: 14 10:17:10 -134.648641 0.656427 BFGS: 15 10:17:11 -134.780410 0.625611 BFGS: 16 10:17:12 -134.904920 0.592626 BFGS: 17 10:17:13 -134.983415 0.552162 BFGS: 18 10:17:13 -135.090408 0.515656 BFGS: 19 10:17:14 -135.187958 0.473088 BFGS: 20 10:17:15 -135.275314 0.427786 BFGS: 21 10:17:15 -135.351860 0.379679 BFGS: 22 10:17:16 -135.395223 0.329035 BFGS: 23 10:17:17 -135.383430 0.275468 BFGS: 24 10:17:17 -135.426472 0.238713 BFGS: 25 10:17:18 -135.438793 0.213395 BFGS: 26 10:17:18 -135.460831 0.183194 BFGS: 27 10:17:19 -135.450727 0.143933 BFGS: 28 10:17:20 -135.456349 0.098262 BFGS: 29 10:17:20 -135.459148 0.074970 BFGS: 30 10:17:21 -135.462791 0.086224 BFGS: 31 10:17:21 -135.465100 0.075127 BFGS: 32 10:17:22 -135.469460 0.086113 BFGS: 33 10:17:22 -135.476005 0.108270 BFGS: 34 10:17:23 -135.484795 0.130505 BFGS: 35 10:17:24 -135.492239 0.128482 BFGS: 36 10:17:24 -135.497599 0.104569 BFGS: 37 10:17:25 -135.501011 0.077303 BFGS: 38 10:17:25 -135.504360 0.078479 BFGS: 39 10:17:26 -135.530259 0.142377 BFGS: 40 10:17:26 -135.536899 0.172361 BFGS: 41 10:17:27 -135.543910 0.167502 BFGS: 42 10:17:27 -135.551089 0.131590 BFGS: 43 10:17:28 -135.597541 0.170745 BFGS: 44 10:17:28 -135.612154 0.204094 BFGS: 45 10:17:29 -135.621025 0.226736 BFGS: 46 10:17:30 -135.632101 0.242224 BFGS: 47 10:17:30 -135.644972 0.303887 BFGS: 48 10:17:31 -135.697302 0.340263 BFGS: 49 10:17:31 -135.708871 0.355164 BFGS: 50 10:17:32 -135.720961 0.354535 BFGS: 51 10:17:33 -135.747599 0.341659 BFGS: 52 10:17:33 -135.756964 0.339683 BFGS: 53 10:17:34 -135.766959 0.333928 BFGS: 54 10:17:34 -135.788977 0.321734 BFGS: 55 10:17:35 -135.813537 0.315407 BFGS: 56 10:17:35 -135.822661 0.309320 BFGS: 57 10:17:36 -135.849039 0.298085 BFGS: 58 10:17:37 -135.857535 0.307074 BFGS: 59 10:17:37 -135.867299 0.295172 BFGS: 60 10:17:38 -135.876247 0.291286 BFGS: 61 10:17:39 -135.885445 0.286929 BFGS: 62 10:17:39 -135.894544 0.282436 BFGS: 63 10:17:40 -135.903746 0.278649 BFGS: 64 10:17:40 -135.921133 0.269055 BFGS: 65 10:17:41 -135.934539 0.260493 BFGS: 66 10:17:41 -135.944099 0.252083 BFGS: 67 10:17:42 -135.954550 0.249794 BFGS: 68 10:17:43 -135.965545 0.257449 BFGS: 69 10:17:43 -135.975026 0.271336 BFGS: 70 10:17:44 -135.985142 0.189082 BFGS: 71 10:17:45 -136.010093 0.182583 BFGS: 72 10:17:45 -136.024197 0.191459 BFGS: 73 10:17:46 -136.037016 0.195642 BFGS: 74 10:17:46 -136.049444 0.198902 BFGS: 75 10:17:47 -136.061744 0.209451 BFGS: 76 10:17:48 -136.074021 0.219845 BFGS: 77 10:17:48 -136.086330 0.229366 BFGS: 78 10:17:49 -136.098688 0.238092 BFGS: 79 10:17:49 -136.111116 0.246243 BFGS: 80 10:17:50 -136.123617 0.253931 BFGS: 81 10:17:50 -136.139522 0.261978 BFGS: 82 10:17:51 -136.177638 0.270298 BFGS: 83 10:17:51 -136.190381 0.275944 BFGS: 84 10:17:52 -136.203187 0.281314 BFGS: 85 10:17:53 -136.220958 0.285590 BFGS: 86 10:17:53 -136.233925 0.294081 BFGS: 87 10:17:54 -136.246982 0.299709 BFGS: 88 10:17:54 -136.260086 0.305980 BFGS: 89 10:17:55 -136.273237 0.312411 BFGS: 90 10:17:55 -136.290122 0.319884 BFGS: 91 10:17:56 -136.303493 0.325307 BFGS: 92 10:17:57 -136.324605 0.330933 BFGS: 93 10:17:57 -136.338198 0.337038 BFGS: 94 10:17:58 -136.351838 0.342715 BFGS: 95 10:17:58 -136.365513 0.348231 BFGS: 96 10:17:59 -136.403494 0.353557 BFGS: 97 10:17:59 -136.417198 0.358779 BFGS: 98 10:18:00 -136.430921 0.364073 BFGS: 99 10:18:01 -136.444658 0.369290 BFGS: 100 10:18:01 -136.466870 0.374477 BFGS: 101 10:18:02 -136.481004 0.381770 BFGS: 102 10:18:02 -136.494911 0.386705 BFGS: 103 10:18:03 -136.508832 0.392317 BFGS: 104 10:18:03 -136.522756 0.397687 BFGS: 105 10:18:04 -136.536681 0.403106 BFGS: 106 10:18:04 -136.555867 0.408499 BFGS: 107 10:18:05 -136.569836 0.414673 BFGS: 108 10:18:06 -136.583782 0.419991 BFGS: 109 10:18:06 -136.597716 0.425488 BFGS: 110 10:18:07 -136.611626 0.430923 BFGS: 111 10:18:07 -136.633099 0.437219 BFGS: 112 10:18:08 -136.646998 0.441787 BFGS: 113 10:18:09 -136.666987 0.446866 BFGS: 114 10:18:09 -136.680879 0.452490 BFGS: 115 10:18:10 -136.694726 0.457916 BFGS: 116 10:18:10 -136.708528 0.463377 BFGS: 117 10:18:11 -136.722284 0.468853 BFGS: 118 10:18:12 -136.735991 0.474347 BFGS: 119 10:18:12 -136.759795 0.477525 BFGS: 120 10:18:13 -136.773340 0.482249 BFGS: 121 10:18:14 -136.786847 0.487517 BFGS: 122 10:18:14 -136.800295 0.492836 BFGS: 123 10:18:15 -136.813689 0.498215 BFGS: 124 10:18:15 -136.827031 0.503632 BFGS: 125 10:18:16 -136.840323 0.509074 BFGS: 126 10:18:17 -136.853568 0.514531 BFGS: 127 10:18:17 -136.873608 0.519993 BFGS: 128 10:18:18 -136.886892 0.525840 BFGS: 129 10:18:18 -136.900128 0.531346 BFGS: 130 10:18:19 -136.913498 0.536809 BFGS: 131 10:18:20 -136.926675 0.542295 BFGS: 132 10:18:20 -136.939827 0.547710 BFGS: 133 10:18:21 -136.993785 0.553070 BFGS: 134 10:18:22 -137.006916 0.558233 BFGS: 135 10:18:22 -137.020031 0.563398 BFGS: 136 10:18:23 -137.033142 0.568550 BFGS: 137 10:18:23 -137.046257 0.573666 BFGS: 138 10:18:24 -137.060360 0.578728 BFGS: 139 10:18:24 -137.113257 0.583869 BFGS: 140 10:18:25 -137.127495 0.589418 BFGS: 141 10:18:25 -137.141641 0.594433 BFGS: 142 10:18:26 -137.155703 0.599274 BFGS: 143 10:18:26 -137.170809 0.604283 BFGS: 144 10:18:27 -137.184895 0.608620 BFGS: 145 10:18:28 -137.198983 0.612820 BFGS: 146 10:18:28 -137.213084 0.616827 BFGS: 147 10:18:29 -137.251910 0.620623 BFGS: 148 10:18:29 -137.266128 0.624841 BFGS: 149 10:18:30 -137.280433 0.628638 BFGS: 150 10:18:31 -137.294838 0.632000 BFGS: 151 10:18:31 -137.309378 0.634985 BFGS: 152 10:18:32 -137.324102 0.637625 BFGS: 153 10:18:32 -137.343808 0.642201 BFGS: 154 10:18:33 -137.359113 0.644462 BFGS: 155 10:18:34 -137.374780 0.646346 BFGS: 156 10:18:34 -137.390891 0.647897 BFGS: 157 10:18:35 -137.450615 0.647766 BFGS: 158 10:18:36 -137.467371 0.653995 BFGS: 159 10:18:36 -137.484779 0.663999 BFGS: 160 10:18:37 -137.520959 0.669305 BFGS: 161 10:18:38 -137.540195 0.681651 BFGS: 162 10:18:38 -137.560747 0.693924 BFGS: 163 10:18:39 -137.582855 0.705605 BFGS: 164 10:18:39 -137.605079 0.714844 BFGS: 165 10:18:40 -137.673412 0.725407 BFGS: 166 10:18:41 -137.715154 0.735617 BFGS: 167 10:18:41 -137.741129 0.747139 BFGS: 168 10:18:42 -137.768668 0.757616 BFGS: 169 10:18:43 -137.797858 0.767604 BFGS: 170 10:18:43 -137.828740 0.777146 BFGS: 171 10:18:44 -137.866551 0.786214 BFGS: 172 10:18:45 -137.912736 0.794190 BFGS: 173 10:18:45 -137.948106 0.802950 BFGS: 174 10:18:46 -137.985222 0.810833 BFGS: 175 10:18:46 -137.889503 0.753051 BFGS: 176 10:18:47 -138.053919 0.848318 BFGS: 177 10:18:48 -138.205353 0.830569 BFGS: 178 10:18:48 -138.365525 0.779973 BFGS: 179 10:18:49 -138.474153 0.948022 BFGS: 180 10:18:49 -138.526036 1.128463 BFGS: 181 10:18:50 -138.607617 1.199404 BFGS: 182 10:18:51 -138.680075 1.199194 BFGS: 183 10:18:51 -138.749971 1.159705 BFGS: 184 10:18:52 -138.817187 1.100367 BFGS: 185 10:18:52 -138.881386 1.032421 BFGS: 186 10:18:53 -138.942326 0.960623 BFGS: 187 10:18:53 -138.999565 0.887730 BFGS: 188 10:18:54 -139.052647 0.813587 BFGS: 189 10:18:55 -139.101059 0.737974 BFGS: 190 10:18:55 -139.144139 0.658808 BFGS: 191 10:18:56 -139.185734 0.579912 BFGS: 192 10:18:56 -139.216974 0.499244 BFGS: 193 10:18:57 -139.380946 0.399715 BFGS: 194 10:18:57 -139.406811 0.269235 BFGS: 195 10:18:58 -139.427343 0.284240 BFGS: 196 10:18:58 -139.444901 0.312490 BFGS: 197 10:18:59 -139.460985 0.318740 BFGS: 198 10:19:00 -139.476056 0.309104 BFGS: 199 10:19:00 -139.495784 0.288748 BFGS: 200 10:19:01 -139.509052 0.261489 BFGS: 201 10:19:01 -139.552635 0.225161 BFGS: 202 10:19:02 -139.562675 0.187286 BFGS: 203 10:19:03 -139.608538 0.154270 BFGS: 204 10:19:03 -139.614768 0.167254 BFGS: 205 10:19:04 -139.619395 0.146867 BFGS: 206 10:19:05 -139.621696 0.141761 BFGS: 207 10:19:05 -139.623080 0.157120 BFGS: 208 10:19:06 -139.625429 0.180672 BFGS: 209 10:19:07 -139.628007 0.199240 BFGS: 210 10:19:07 -139.632201 0.209309 BFGS: 211 10:19:08 -139.637337 0.212791 BFGS: 212 10:19:09 -139.643664 0.210294 BFGS: 213 10:19:10 -139.651064 0.204214 BFGS: 214 10:19:10 -139.659323 0.196088 BFGS: 215 10:19:11 -139.668393 0.184245 BFGS: 216 10:19:11 -139.678004 0.175327 BFGS: 217 10:19:12 -139.687905 0.180385 BFGS: 218 10:19:13 -139.698093 0.184920 BFGS: 219 10:19:13 -139.708412 0.187312 BFGS: 220 10:19:14 -139.718665 0.187316 BFGS: 221 10:19:15 -139.728724 0.184393 BFGS: 222 10:19:15 -139.738453 0.178081 BFGS: 223 10:19:16 -139.708296 0.167929 BFGS: 224 10:19:17 -139.679663 0.158609 BFGS: 225 10:19:17 -139.687839 0.147946 BFGS: 226 10:19:18 -139.694950 0.127429 BFGS: 227 10:19:19 -139.701031 0.147421 BFGS: 228 10:19:19 -139.706080 0.173040 BFGS: 229 10:19:20 -139.710386 0.196847 BFGS: 230 10:19:21 -139.688768 0.215535 BFGS: 231 10:19:22 -139.677747 0.226364 BFGS: 232 10:19:22 -139.681098 0.241057 BFGS: 233 10:19:23 -139.684974 0.251301 BFGS: 234 10:19:24 -139.689376 0.258258 BFGS: 235 10:19:24 -139.694319 0.262644 BFGS: 236 10:19:25 -139.699773 0.264928 BFGS: 237 10:19:25 -139.706034 0.265319 BFGS: 238 10:19:26 -139.712395 0.264149 BFGS: 239 10:19:26 -139.720565 0.261199 BFGS: 240 10:19:27 -139.727391 0.257482 BFGS: 241 10:19:27 -139.734524 0.252154 BFGS: 242 10:19:28 -139.741747 0.245314 BFGS: 243 10:19:29 -139.748936 0.237207 BFGS: 244 10:19:29 -139.755972 0.227860 BFGS: 245 10:19:30 -139.786524 0.217889 BFGS: 246 10:19:30 -139.791713 0.211802 BFGS: 247 10:19:31 -139.796765 0.203342 BFGS: 248 10:19:31 -139.801436 0.193572 BFGS: 249 10:19:32 -139.805545 0.182164 BFGS: 250 10:19:32 -139.809013 0.169985 BFGS: 251 10:19:33 -139.811865 0.158206 BFGS: 252 10:19:34 -139.813954 0.152558 BFGS: 253 10:19:34 -139.815523 0.150774 BFGS: 254 10:19:35 -139.817021 0.150410 BFGS: 255 10:19:36 -139.776007 0.147354 BFGS: 256 10:19:36 -139.778478 0.148468 BFGS: 257 10:19:37 -139.734570 0.144467 BFGS: 258 10:19:37 -139.738564 0.146444 BFGS: 259 10:19:38 -139.742831 0.155877 BFGS: 260 10:19:38 -139.747681 0.164177 BFGS: 261 10:19:39 -139.752896 0.170654 BFGS: 262 10:19:39 -139.758472 0.176650 BFGS: 263 10:19:40 -139.764375 0.181820 BFGS: 264 10:19:40 -139.770596 0.186431 BFGS: 265 10:19:41 -139.782944 0.191608 BFGS: 266 10:19:41 -139.789693 0.194438 BFGS: 267 10:19:42 -139.796781 0.197463 BFGS: 268 10:19:42 -139.804162 0.200180 BFGS: 269 10:19:43 -139.811828 0.202628 BFGS: 270 10:19:44 -139.819778 0.204751 BFGS: 271 10:19:44 -139.828014 0.206545 BFGS: 272 10:19:44 -139.836541 0.207991 BFGS: 273 10:19:45 -139.837777 0.208823 BFGS: 274 10:19:46 -139.846287 0.206954 BFGS: 275 10:19:46 -139.854945 0.208682 BFGS: 276 10:19:47 -139.877476 0.210431 BFGS: 277 10:19:47 -139.888217 0.214323 BFGS: 278 10:19:48 -139.898825 0.211855 BFGS: 279 10:19:48 -139.909737 0.211577 BFGS: 280 10:19:49 -139.936060 0.212597 BFGS: 281 10:19:49 -139.947077 0.212261 BFGS: 282 10:19:50 -139.958598 0.213947 BFGS: 283 10:19:50 -139.970334 0.215035 BFGS: 284 10:19:51 -139.982319 0.215625 BFGS: 285 10:19:52 -139.994424 0.215781 BFGS: 286 10:19:52 -140.006648 0.215498 BFGS: 287 10:19:53 -140.023816 0.214823 BFGS: 288 10:19:53 -140.061444 0.214254 BFGS: 289 10:19:54 -140.073339 0.211983 BFGS: 290 10:19:54 -140.085173 0.210408 BFGS: 291 10:19:55 -140.096727 0.208497 BFGS: 292 10:19:55 -140.107827 0.205999 BFGS: 293 10:19:56 -140.118284 0.202762 BFGS: 294 10:19:57 -140.127911 0.198651 BFGS: 295 10:19:57 -140.147812 0.195441 BFGS: 296 10:19:58 -140.180851 0.189489 BFGS: 297 10:19:58 -140.187864 0.181887 BFGS: 298 10:19:59 -140.193753 0.173211 BFGS: 299 10:20:00 -140.241808 0.158035 BFGS: 300 10:20:00 -140.246277 0.142424 BFGS: 301 10:20:01 -140.248548 0.135915 BFGS: 302 10:20:01 -140.250602 0.132857 BFGS: 303 10:20:02 -140.251342 0.136780 BFGS: 304 10:20:02 -140.252026 0.148338 BFGS: 305 10:20:03 -140.252260 0.156353 BFGS: 306 10:20:03 -140.252431 0.164526 BFGS: 307 10:20:04 -140.252537 0.166791 BFGS: 308 10:20:04 -140.252612 0.166032 BFGS: 309 10:20:05 -140.252730 0.161070 BFGS: 310 10:20:05 -140.252849 0.152556 BFGS: 311 10:20:06 -140.252914 0.146645 BFGS: 312 10:20:07 -140.253035 0.143486 BFGS: 313 10:20:07 -140.253044 0.144109 BFGS: 314 10:20:08 -140.252958 0.146624 BFGS: 315 10:20:09 -140.252955 0.149178 BFGS: 316 10:20:09 -140.252954 0.151764 BFGS: 317 10:20:10 -140.252956 0.153724 BFGS: 318 10:20:10 -140.252964 0.155358 BFGS: 319 10:20:11 -140.252973 0.155848 BFGS: 320 10:20:12 -140.252981 0.155557 BFGS: 321 10:20:12 -140.252985 0.155147 BFGS: 322 10:20:13 -140.252988 0.154900 BFGS: 323 10:20:14 -140.252988 0.154867 BFGS: 324 10:20:14 -140.252988 0.154956 BFGS: 325 10:20:15 -140.252988 0.155071 BFGS: 326 10:20:16 -140.252988 0.155227 BFGS: 327 10:20:16 -140.252988 0.155280 BFGS: 328 10:20:17 -140.252988 0.155368 BFGS: 329 10:20:17 -140.252988 0.155370 BFGS: 330 10:20:18 -140.252988 0.155355 BFGS: 331 10:20:19 -140.252988 0.155331 BFGS: 332 10:20:19 -140.252989 0.155278 BFGS: 333 10:20:20 -140.252989 0.155192 BFGS: 334 10:20:20 -140.252991 0.155047 BFGS: 335 10:20:21 -140.252993 0.154811 BFGS: 336 10:20:21 -140.252997 0.154425 BFGS: 337 10:20:22 -140.253005 0.153799 BFGS: 338 10:20:23 -140.253022 0.152781 BFGS: 339 10:20:23 -140.253060 0.151125 BFGS: 340 10:20:24 -140.253152 0.148425 BFGS: 341 10:20:25 -140.253375 0.144012 BFGS: 342 10:20:25 -140.253933 0.136784 BFGS: 343 10:20:26 -140.255341 0.140037 BFGS: 344 10:20:27 -140.258897 0.157025 BFGS: 345 10:20:27 -140.264919 0.171747 BFGS: 346 10:20:28 -140.273647 0.179098 BFGS: 347 10:20:29 -140.287116 0.182848 BFGS: 348 10:20:29 -140.303578 0.177680 BFGS: 349 10:20:30 -140.335245 0.173010 BFGS: 350 10:20:31 -140.356202 0.168278 BFGS: 351 10:20:31 -140.375105 0.146812 BFGS: 352 10:20:32 -140.399316 0.114127 BFGS: 353 10:20:33 -140.415226 0.063323 BFGS: 354 10:20:33 -140.374703 0.039234 BFGS: 355 10:20:34 -140.273930 0.124691 BFGS: 356 10:20:35 -140.274940 0.124183 BFGS: 357 10:20:36 -140.277249 0.092378 BFGS: 358 10:20:36 -140.279841 0.081079 BFGS: 359 10:20:37 -140.277272 0.079302 BFGS: 360 10:20:38 -140.277398 0.089434 BFGS: 361 10:20:39 -140.284586 0.089533 BFGS: 362 10:20:39 -140.297753 0.059947 BFGS: 363 10:20:40 -140.301997 0.053861 BFGS: 364 10:20:41 -140.309377 0.025778 BFGS: 365 10:20:42 -140.309673 0.006380 BFGS: 366 10:20:42 -140.309693 0.003723 BFGS: 367 10:20:43 -140.309689 0.001192 BFGS: 368 10:20:44 -140.309684 0.000351 BFGS: 369 10:20:45 -140.309682 0.000163 BFGS: 370 10:20:45 -140.309682 0.000057 BFGS: 371 10:20:46 -140.309682 0.000006 BFGS: 372 10:20:47 -140.309682 0.000001 BFGS: 373 10:20:47 -140.309682 0.000000 BFGS: 374 10:20:48 -140.309682 0.000000 BFGS: 375 10:20:49 -140.309682 0.000000 BFGS: 376 10:20:50 -140.309682 0.000000 Minimization converged after 376 steps. Maximum force component: 4.598302959028446e-09 eV/Angstrom Maximum stress component: 2.3403223323263683e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.49048278e-01 9.73356956e-31 6.56605949e-01] [1.00000000e+00 8.49048278e-01 6.56605949e-01] [1.50951722e-01 1.50951722e-01 6.56605949e-01] [1.50951722e-01 1.38920381e-31 1.56605949e-01] [1.00000000e+00 1.50951722e-01 1.56605949e-01] [8.49048278e-01 8.49048278e-01 1.56605949e-01] [6.45850713e-01 0.00000000e+00 5.37112227e-01] [1.00000000e+00 6.45850713e-01 5.37112227e-01] [3.54149287e-01 3.54149287e-01 5.37112227e-01] [3.54149287e-01 7.75125623e-31 3.71122265e-02] [1.00000000e+00 3.54149287e-01 3.71122265e-02] [6.45850713e-01 6.45850713e-01 3.71122265e-02] [7.19924197e-01 1.25397085e-01 1.95443465e-02] [8.74602915e-01 5.94527112e-01 1.95443465e-02] [4.05472888e-01 2.80075803e-01 1.95443465e-02] [2.80075803e-01 8.74602915e-01 5.19544346e-01] [1.25397085e-01 4.05472888e-01 5.19544346e-01] [5.94527112e-01 7.19924197e-01 5.19544346e-01] [8.74602915e-01 2.80075803e-01 5.19544346e-01] [4.05472888e-01 1.25397085e-01 5.19544346e-01] [7.19924197e-01 5.94527112e-01 5.19544346e-01] [1.25397085e-01 7.19924197e-01 1.95443465e-02] [5.94527112e-01 8.74602915e-01 1.95443465e-02] [2.80075803e-01 4.05472888e-01 1.95443465e-02] [7.83188236e-01 4.87660560e-33 4.76435786e-01] [1.00000000e+00 7.83188236e-01 4.76435786e-01] [2.16811764e-01 2.16811764e-01 4.76435786e-01] [2.16811764e-01 0.00000000e+00 9.76435786e-01] [1.00000000e+00 2.16811764e-01 9.76435786e-01] [7.83188236e-01 7.83188236e-01 9.76435786e-01] [4.17574356e-01 0.00000000e+00 4.51165715e-01] [1.00000000e+00 4.17574356e-01 4.51165715e-01] [5.82425644e-01 5.82425644e-01 4.51165715e-01] [5.82425644e-01 0.00000000e+00 9.51165715e-01] [1.00000000e+00 5.82425644e-01 9.51165715e-01] [4.17574356e-01 4.17574356e-01 9.51165715e-01]] cellpar = Cell([[7.29656202510028, -2.086310577373176e-17, -2.1124798745665667e-36], [-3.64828101255014, 6.319008074025673, 3.113153103118299e-36], [2.3155447614117166e-36, -9.046996571883011e-37, 4.839026029362336]]) forces = [[-2.58477899e-09 7.39150565e-27 -3.55403593e-09] [ 1.29238949e-09 -2.23848427e-09 -3.55403593e-09] [ 1.29238949e-09 2.23848427e-09 -3.55403593e-09] [ 2.58477899e-09 -7.39150565e-27 -3.55403593e-09] [-1.29238949e-09 2.23848427e-09 -3.55403593e-09] [-1.29238949e-09 -2.23848427e-09 -3.55403593e-09] [ 2.76935484e-09 -7.91817412e-27 -1.52099193e-09] [-1.38467742e-09 2.39833164e-09 -1.52099193e-09] [-1.38467742e-09 -2.39833164e-09 -1.52099193e-09] [-2.76935484e-09 7.91853759e-27 -1.52099193e-09] [ 1.38467742e-09 -2.39833164e-09 -1.52099193e-09] [ 1.38467742e-09 2.39833164e-09 -1.52099193e-09] [-1.08540949e-10 -8.38750725e-10 3.95454564e-11] [ 7.80649910e-10 3.25376144e-10 3.95454564e-11] [-6.72108961e-10 5.13374582e-10 3.95454564e-11] [ 1.08540949e-10 8.38750725e-10 3.95454564e-11] [-7.80649910e-10 -3.25376144e-10 3.95454564e-11] [ 6.72108961e-10 -5.13374582e-10 3.95454564e-11] [ 6.72108961e-10 5.13374582e-10 3.95454564e-11] [ 1.08540949e-10 -8.38750725e-10 3.95454564e-11] [-7.80649910e-10 3.25376144e-10 3.95454564e-11] [-6.72108961e-10 -5.13374582e-10 3.95454564e-11] [-1.08540949e-10 8.38750725e-10 3.95454564e-11] [ 7.80649910e-10 -3.25376144e-10 3.95454564e-11] [ 6.57132280e-10 -1.87977327e-27 4.59830296e-09] [-3.28566140e-10 5.69093248e-10 4.59830296e-09] [-3.28566140e-10 -5.69093248e-10 4.59830296e-09] [-6.57132280e-10 1.87811167e-27 4.59830296e-09] [ 3.28566140e-10 -5.69093248e-10 4.59830296e-09] [ 3.28566140e-10 5.69093248e-10 4.59830296e-09] [-2.16760935e-10 6.16462696e-28 3.97642199e-10] [ 1.08380468e-10 -1.87720476e-10 3.97642199e-10] [ 1.08380468e-10 1.87720476e-10 3.97642199e-10] [ 2.16760935e-10 -6.19785908e-28 3.97642199e-10] [-1.08380468e-10 1.87720476e-10 3.97642199e-10] [-1.08380468e-10 -1.87720476e-10 3.97642199e-10]] stress = [ 2.34032233e-11 2.34032233e-11 1.33906882e-11 -1.71989647e-32 -2.97894808e-32 1.58371708e-27] energy per atom = -3.868446827366602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0