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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:15:48 -131.272395 2.488190 BFGS: 1 15:15:48 -132.010814 2.139270 BFGS: 2 15:15:48 -132.623686 1.457338 BFGS: 3 15:15:48 -133.139870 1.244596 BFGS: 4 15:15:48 -133.308540 1.080535 BFGS: 5 15:15:48 -133.420997 1.005271 BFGS: 6 15:15:48 -133.475053 0.951797 BFGS: 7 15:15:48 -133.618351 0.896699 BFGS: 8 15:15:48 -133.766749 0.846817 BFGS: 9 15:15:49 -133.917682 0.799848 BFGS: 10 15:15:49 -134.069139 0.754574 BFGS: 11 15:15:49 -134.219399 0.710254 BFGS: 12 15:15:49 -134.366944 0.697197 BFGS: 13 15:15:50 -134.510437 0.679543 BFGS: 14 15:15:50 -134.648641 0.656427 BFGS: 15 15:15:51 -134.780410 0.625611 BFGS: 16 15:15:51 -134.904920 0.592626 BFGS: 17 15:15:51 -134.983415 0.552162 BFGS: 18 15:15:51 -135.090408 0.515656 BFGS: 19 15:15:51 -135.187958 0.473088 BFGS: 20 15:15:51 -135.275314 0.427786 BFGS: 21 15:15:51 -135.351860 0.379679 BFGS: 22 15:15:51 -135.395223 0.329035 BFGS: 23 15:15:51 -135.383430 0.275468 BFGS: 24 15:15:51 -135.426472 0.238713 BFGS: 25 15:15:51 -135.438793 0.213395 BFGS: 26 15:15:51 -135.460831 0.183194 BFGS: 27 15:15:52 -135.450727 0.143933 BFGS: 28 15:15:52 -135.456349 0.098262 BFGS: 29 15:15:52 -135.459148 0.074970 BFGS: 30 15:15:52 -135.462791 0.086224 BFGS: 31 15:15:52 -135.465100 0.075127 BFGS: 32 15:15:53 -135.469460 0.086113 BFGS: 33 15:15:53 -135.476005 0.108270 BFGS: 34 15:15:53 -135.484795 0.130505 BFGS: 35 15:15:54 -135.492239 0.128482 BFGS: 36 15:15:54 -135.497599 0.104569 BFGS: 37 15:15:54 -135.501011 0.077303 BFGS: 38 15:15:54 -135.504360 0.078479 BFGS: 39 15:15:54 -135.530259 0.142377 BFGS: 40 15:15:55 -135.536899 0.172361 BFGS: 41 15:15:55 -135.543910 0.167502 BFGS: 42 15:15:55 -135.551089 0.131590 BFGS: 43 15:15:55 -135.597541 0.170745 BFGS: 44 15:15:55 -135.612154 0.204094 BFGS: 45 15:15:56 -135.621025 0.226736 BFGS: 46 15:15:56 -135.632101 0.242224 BFGS: 47 15:15:56 -135.644972 0.303887 BFGS: 48 15:15:56 -135.697302 0.340263 BFGS: 49 15:15:57 -135.708871 0.355164 BFGS: 50 15:15:57 -135.720961 0.354535 BFGS: 51 15:15:57 -135.747599 0.341659 BFGS: 52 15:15:58 -135.756964 0.339683 BFGS: 53 15:15:58 -135.766959 0.333928 BFGS: 54 15:15:58 -135.788977 0.321734 BFGS: 55 15:15:58 -135.813537 0.315407 BFGS: 56 15:15:59 -135.822661 0.309320 BFGS: 57 15:15:59 -135.849039 0.298085 BFGS: 58 15:16:00 -135.857535 0.307074 BFGS: 59 15:16:00 -135.867299 0.295172 BFGS: 60 15:16:00 -135.876247 0.291286 BFGS: 61 15:16:01 -135.885445 0.286929 BFGS: 62 15:16:01 -135.894544 0.282436 BFGS: 63 15:16:01 -135.903746 0.278649 BFGS: 64 15:16:01 -135.921133 0.269055 BFGS: 65 15:16:02 -135.934539 0.260493 BFGS: 66 15:16:02 -135.944099 0.252083 BFGS: 67 15:16:02 -135.954550 0.249794 BFGS: 68 15:16:03 -135.965545 0.257449 BFGS: 69 15:16:03 -135.975026 0.271336 BFGS: 70 15:16:03 -135.985142 0.189082 BFGS: 71 15:16:03 -136.010093 0.182583 BFGS: 72 15:16:04 -136.024197 0.191459 BFGS: 73 15:16:04 -136.037016 0.195642 BFGS: 74 15:16:04 -136.049444 0.198902 BFGS: 75 15:16:04 -136.061744 0.209451 BFGS: 76 15:16:05 -136.074021 0.219845 BFGS: 77 15:16:05 -136.086330 0.229366 BFGS: 78 15:16:05 -136.098688 0.238092 BFGS: 79 15:16:05 -136.111116 0.246243 BFGS: 80 15:16:06 -136.123617 0.253931 BFGS: 81 15:16:06 -136.139522 0.261978 BFGS: 82 15:16:06 -136.177638 0.270298 BFGS: 83 15:16:06 -136.190381 0.275944 BFGS: 84 15:16:06 -136.203187 0.281314 BFGS: 85 15:16:06 -136.220958 0.285590 BFGS: 86 15:16:06 -136.233925 0.294081 BFGS: 87 15:16:06 -136.246982 0.299709 BFGS: 88 15:16:07 -136.260086 0.305980 BFGS: 89 15:16:07 -136.273237 0.312411 BFGS: 90 15:16:07 -136.290122 0.319884 BFGS: 91 15:16:07 -136.303493 0.325307 BFGS: 92 15:16:07 -136.324605 0.330933 BFGS: 93 15:16:07 -136.338198 0.337038 BFGS: 94 15:16:07 -136.351838 0.342715 BFGS: 95 15:16:07 -136.365513 0.348231 BFGS: 96 15:16:07 -136.403494 0.353557 BFGS: 97 15:16:07 -136.417198 0.358779 BFGS: 98 15:16:07 -136.430921 0.364073 BFGS: 99 15:16:07 -136.444658 0.369290 BFGS: 100 15:16:07 -136.466870 0.374477 BFGS: 101 15:16:08 -136.481004 0.381770 BFGS: 102 15:16:08 -136.494911 0.386705 BFGS: 103 15:16:08 -136.508832 0.392317 BFGS: 104 15:16:08 -136.522756 0.397687 BFGS: 105 15:16:08 -136.536681 0.403106 BFGS: 106 15:16:08 -136.555867 0.408499 BFGS: 107 15:16:08 -136.569836 0.414673 BFGS: 108 15:16:08 -136.583782 0.419991 BFGS: 109 15:16:08 -136.597716 0.425488 BFGS: 110 15:16:08 -136.611626 0.430923 BFGS: 111 15:16:08 -136.633099 0.437219 BFGS: 112 15:16:09 -136.646998 0.441787 BFGS: 113 15:16:09 -136.666987 0.446866 BFGS: 114 15:16:09 -136.680879 0.452490 BFGS: 115 15:16:09 -136.694726 0.457916 BFGS: 116 15:16:09 -136.708528 0.463377 BFGS: 117 15:16:09 -136.722284 0.468853 BFGS: 118 15:16:09 -136.735991 0.474347 BFGS: 119 15:16:09 -136.759795 0.477525 BFGS: 120 15:16:09 -136.773340 0.482249 BFGS: 121 15:16:10 -136.786847 0.487517 BFGS: 122 15:16:10 -136.800295 0.492836 BFGS: 123 15:16:10 -136.813689 0.498215 BFGS: 124 15:16:10 -136.827031 0.503632 BFGS: 125 15:16:10 -136.840323 0.509074 BFGS: 126 15:16:11 -136.853568 0.514531 BFGS: 127 15:16:11 -136.873608 0.519993 BFGS: 128 15:16:11 -136.886892 0.525840 BFGS: 129 15:16:11 -136.900128 0.531346 BFGS: 130 15:16:11 -136.913498 0.536809 BFGS: 131 15:16:12 -136.926675 0.542295 BFGS: 132 15:16:12 -136.939827 0.547710 BFGS: 133 15:16:12 -136.993785 0.553070 BFGS: 134 15:16:12 -137.006916 0.558233 BFGS: 135 15:16:13 -137.020031 0.563398 BFGS: 136 15:16:13 -137.033142 0.568550 BFGS: 137 15:16:13 -137.046257 0.573666 BFGS: 138 15:16:13 -137.060360 0.578728 BFGS: 139 15:16:13 -137.113257 0.583869 BFGS: 140 15:16:14 -137.127495 0.589418 BFGS: 141 15:16:14 -137.141641 0.594433 BFGS: 142 15:16:14 -137.155703 0.599274 BFGS: 143 15:16:14 -137.170809 0.604283 BFGS: 144 15:16:15 -137.184895 0.608620 BFGS: 145 15:16:15 -137.198983 0.612820 BFGS: 146 15:16:15 -137.213084 0.616827 BFGS: 147 15:16:15 -137.251910 0.620623 BFGS: 148 15:16:16 -137.266128 0.624841 BFGS: 149 15:16:16 -137.280433 0.628638 BFGS: 150 15:16:16 -137.294838 0.632000 BFGS: 151 15:16:17 -137.309378 0.634985 BFGS: 152 15:16:17 -137.324102 0.637625 BFGS: 153 15:16:18 -137.343808 0.642201 BFGS: 154 15:16:18 -137.359113 0.644462 BFGS: 155 15:16:18 -137.374780 0.646346 BFGS: 156 15:16:19 -137.390891 0.647897 BFGS: 157 15:16:19 -137.450615 0.647766 BFGS: 158 15:16:19 -137.467371 0.653995 BFGS: 159 15:16:20 -137.484779 0.663999 BFGS: 160 15:16:20 -137.520959 0.669305 BFGS: 161 15:16:21 -137.540195 0.681651 BFGS: 162 15:16:21 -137.560747 0.693924 BFGS: 163 15:16:22 -137.582855 0.705605 BFGS: 164 15:16:22 -137.605079 0.714844 BFGS: 165 15:16:22 -137.673412 0.725407 BFGS: 166 15:16:23 -137.715154 0.735617 BFGS: 167 15:16:23 -137.741129 0.747139 BFGS: 168 15:16:23 -137.768668 0.757616 BFGS: 169 15:16:24 -137.797858 0.767604 BFGS: 170 15:16:24 -137.828740 0.777146 BFGS: 171 15:16:25 -137.866551 0.786214 BFGS: 172 15:16:25 -137.912736 0.794190 BFGS: 173 15:16:25 -137.948106 0.802950 BFGS: 174 15:16:26 -137.985222 0.810833 BFGS: 175 15:16:26 -137.889503 0.753051 BFGS: 176 15:16:27 -138.053919 0.848318 BFGS: 177 15:16:27 -138.205353 0.830569 BFGS: 178 15:16:28 -138.365525 0.779973 BFGS: 179 15:16:28 -138.474153 0.948022 BFGS: 180 15:16:28 -138.526036 1.128463 BFGS: 181 15:16:29 -138.607617 1.199404 BFGS: 182 15:16:29 -138.680075 1.199194 BFGS: 183 15:16:29 -138.749971 1.159705 BFGS: 184 15:16:30 -138.817187 1.100367 BFGS: 185 15:16:30 -138.881386 1.032421 BFGS: 186 15:16:31 -138.942326 0.960623 BFGS: 187 15:16:31 -138.999565 0.887730 BFGS: 188 15:16:31 -139.052647 0.813587 BFGS: 189 15:16:32 -139.101059 0.737974 BFGS: 190 15:16:32 -139.144139 0.658808 BFGS: 191 15:16:32 -139.185734 0.579912 BFGS: 192 15:16:32 -139.216974 0.499244 BFGS: 193 15:16:33 -139.380946 0.399715 BFGS: 194 15:16:33 -139.406811 0.269235 BFGS: 195 15:16:33 -139.427343 0.284240 BFGS: 196 15:16:34 -139.444901 0.312490 BFGS: 197 15:16:34 -139.460985 0.318740 BFGS: 198 15:16:34 -139.476056 0.309104 BFGS: 199 15:16:34 -139.495784 0.288748 BFGS: 200 15:16:35 -139.509052 0.261489 BFGS: 201 15:16:35 -139.552635 0.225161 BFGS: 202 15:16:35 -139.562675 0.187286 BFGS: 203 15:16:35 -139.608538 0.154270 BFGS: 204 15:16:36 -139.614768 0.167254 BFGS: 205 15:16:36 -139.619395 0.146867 BFGS: 206 15:16:36 -139.621696 0.141761 BFGS: 207 15:16:36 -139.623080 0.157120 BFGS: 208 15:16:36 -139.625429 0.180672 BFGS: 209 15:16:37 -139.628007 0.199240 BFGS: 210 15:16:37 -139.632201 0.209309 BFGS: 211 15:16:37 -139.637337 0.212791 BFGS: 212 15:16:37 -139.643664 0.210294 BFGS: 213 15:16:37 -139.651064 0.204214 BFGS: 214 15:16:38 -139.659323 0.196088 BFGS: 215 15:16:38 -139.668393 0.184245 BFGS: 216 15:16:38 -139.678004 0.175327 BFGS: 217 15:16:39 -139.687905 0.180385 BFGS: 218 15:16:39 -139.698093 0.184920 BFGS: 219 15:16:39 -139.708412 0.187312 BFGS: 220 15:16:39 -139.718665 0.187316 BFGS: 221 15:16:40 -139.728724 0.184393 BFGS: 222 15:16:40 -139.738453 0.178081 BFGS: 223 15:16:40 -139.708296 0.167929 BFGS: 224 15:16:41 -139.679663 0.158609 BFGS: 225 15:16:41 -139.687839 0.147946 BFGS: 226 15:16:41 -139.694950 0.127429 BFGS: 227 15:16:41 -139.701031 0.147421 BFGS: 228 15:16:42 -139.706080 0.173040 BFGS: 229 15:16:42 -139.710386 0.196847 BFGS: 230 15:16:42 -139.688768 0.215535 BFGS: 231 15:16:43 -139.677747 0.226364 BFGS: 232 15:16:43 -139.681098 0.241057 BFGS: 233 15:16:43 -139.684974 0.251301 BFGS: 234 15:16:43 -139.689376 0.258258 BFGS: 235 15:16:44 -139.694319 0.262644 BFGS: 236 15:16:44 -139.699773 0.264928 BFGS: 237 15:16:44 -139.706034 0.265319 BFGS: 238 15:16:44 -139.712395 0.264149 BFGS: 239 15:16:45 -139.720565 0.261199 BFGS: 240 15:16:45 -139.727391 0.257482 BFGS: 241 15:16:45 -139.734524 0.252154 BFGS: 242 15:16:45 -139.741747 0.245314 BFGS: 243 15:16:46 -139.748936 0.237207 BFGS: 244 15:16:46 -139.755972 0.227860 BFGS: 245 15:16:46 -139.786524 0.217889 BFGS: 246 15:16:46 -139.791713 0.211802 BFGS: 247 15:16:47 -139.796765 0.203342 BFGS: 248 15:16:47 -139.801436 0.193572 BFGS: 249 15:16:47 -139.805545 0.182164 BFGS: 250 15:16:47 -139.809013 0.169985 BFGS: 251 15:16:48 -139.811865 0.158206 BFGS: 252 15:16:48 -139.813954 0.152558 BFGS: 253 15:16:48 -139.815523 0.150774 BFGS: 254 15:16:48 -139.817021 0.150410 BFGS: 255 15:16:49 -139.776007 0.147354 BFGS: 256 15:16:49 -139.778478 0.148468 BFGS: 257 15:16:49 -139.734570 0.144467 BFGS: 258 15:16:50 -139.738564 0.146444 BFGS: 259 15:16:50 -139.742831 0.155877 BFGS: 260 15:16:50 -139.747681 0.164177 BFGS: 261 15:16:50 -139.752896 0.170654 BFGS: 262 15:16:50 -139.758472 0.176650 BFGS: 263 15:16:51 -139.764375 0.181820 BFGS: 264 15:16:51 -139.770596 0.186431 BFGS: 265 15:16:51 -139.782944 0.191608 BFGS: 266 15:16:51 -139.789693 0.194438 BFGS: 267 15:16:52 -139.796781 0.197463 BFGS: 268 15:16:52 -139.804162 0.200180 BFGS: 269 15:16:52 -139.811828 0.202628 BFGS: 270 15:16:52 -139.819778 0.204751 BFGS: 271 15:16:52 -139.828014 0.206545 BFGS: 272 15:16:53 -139.836541 0.207991 BFGS: 273 15:16:53 -139.837777 0.208823 BFGS: 274 15:16:53 -139.846287 0.206954 BFGS: 275 15:16:53 -139.854945 0.208682 BFGS: 276 15:16:53 -139.877476 0.210431 BFGS: 277 15:16:54 -139.888217 0.214323 BFGS: 278 15:16:54 -139.898825 0.211855 BFGS: 279 15:16:54 -139.909737 0.211577 BFGS: 280 15:16:55 -139.936060 0.212597 BFGS: 281 15:16:55 -139.947077 0.212261 BFGS: 282 15:16:55 -139.958598 0.213947 BFGS: 283 15:16:55 -139.970334 0.215035 BFGS: 284 15:16:55 -139.982319 0.215625 BFGS: 285 15:16:56 -139.994424 0.215781 BFGS: 286 15:16:56 -140.006648 0.215498 BFGS: 287 15:16:56 -140.023816 0.214823 BFGS: 288 15:16:56 -140.061444 0.214254 BFGS: 289 15:16:57 -140.073339 0.211983 BFGS: 290 15:16:57 -140.085173 0.210408 BFGS: 291 15:16:57 -140.096727 0.208497 BFGS: 292 15:16:57 -140.107827 0.205999 BFGS: 293 15:16:58 -140.118284 0.202762 BFGS: 294 15:16:58 -140.127911 0.198651 BFGS: 295 15:16:58 -140.147812 0.195441 BFGS: 296 15:16:58 -140.180851 0.189489 BFGS: 297 15:16:59 -140.187864 0.181887 BFGS: 298 15:16:59 -140.193753 0.173211 BFGS: 299 15:16:59 -140.241808 0.158035 BFGS: 300 15:16:59 -140.246277 0.142424 BFGS: 301 15:17:00 -140.248548 0.135915 BFGS: 302 15:17:00 -140.250602 0.132857 BFGS: 303 15:17:00 -140.251342 0.136780 BFGS: 304 15:17:00 -140.252026 0.148338 BFGS: 305 15:17:01 -140.252260 0.156353 BFGS: 306 15:17:01 -140.252431 0.164526 BFGS: 307 15:17:01 -140.252537 0.166791 BFGS: 308 15:17:02 -140.252612 0.166032 BFGS: 309 15:17:02 -140.252730 0.161070 BFGS: 310 15:17:02 -140.252849 0.152556 BFGS: 311 15:17:02 -140.252914 0.146645 BFGS: 312 15:17:02 -140.253035 0.143486 BFGS: 313 15:17:03 -140.253044 0.144109 BFGS: 314 15:17:03 -140.252958 0.146624 BFGS: 315 15:17:03 -140.252955 0.149178 BFGS: 316 15:17:03 -140.252954 0.151764 BFGS: 317 15:17:03 -140.252956 0.153724 BFGS: 318 15:17:03 -140.252964 0.155358 BFGS: 319 15:17:04 -140.252973 0.155848 BFGS: 320 15:17:04 -140.252981 0.155557 BFGS: 321 15:17:04 -140.252985 0.155147 BFGS: 322 15:17:04 -140.252988 0.154900 BFGS: 323 15:17:04 -140.252988 0.154867 BFGS: 324 15:17:04 -140.252988 0.154956 BFGS: 325 15:17:05 -140.252988 0.155071 BFGS: 326 15:17:05 -140.252988 0.155227 BFGS: 327 15:17:05 -140.252988 0.155280 BFGS: 328 15:17:05 -140.252988 0.155368 BFGS: 329 15:17:06 -140.252988 0.155370 BFGS: 330 15:17:06 -140.252988 0.155355 BFGS: 331 15:17:06 -140.252988 0.155331 BFGS: 332 15:17:06 -140.252989 0.155278 BFGS: 333 15:17:06 -140.252989 0.155192 BFGS: 334 15:17:07 -140.252991 0.155047 BFGS: 335 15:17:07 -140.252993 0.154811 BFGS: 336 15:17:07 -140.252997 0.154425 BFGS: 337 15:17:07 -140.253005 0.153799 BFGS: 338 15:17:08 -140.253022 0.152781 BFGS: 339 15:17:08 -140.253060 0.151125 BFGS: 340 15:17:08 -140.253152 0.148425 BFGS: 341 15:17:08 -140.253375 0.144012 BFGS: 342 15:17:08 -140.253933 0.136784 BFGS: 343 15:17:08 -140.255341 0.140037 BFGS: 344 15:17:09 -140.258897 0.157025 BFGS: 345 15:17:09 -140.264919 0.171747 BFGS: 346 15:17:09 -140.273647 0.179098 BFGS: 347 15:17:09 -140.287116 0.182848 BFGS: 348 15:17:09 -140.303578 0.177680 BFGS: 349 15:17:10 -140.335245 0.173010 BFGS: 350 15:17:10 -140.356202 0.168278 BFGS: 351 15:17:10 -140.375105 0.146812 BFGS: 352 15:17:10 -140.399316 0.114127 BFGS: 353 15:17:11 -140.415226 0.063323 BFGS: 354 15:17:11 -140.374703 0.039234 BFGS: 355 15:17:11 -140.273930 0.124691 BFGS: 356 15:17:11 -140.274940 0.124183 BFGS: 357 15:17:12 -140.277249 0.092378 BFGS: 358 15:17:12 -140.279841 0.081079 BFGS: 359 15:17:12 -140.277272 0.079302 BFGS: 360 15:17:12 -140.277398 0.089434 BFGS: 361 15:17:13 -140.284586 0.089533 BFGS: 362 15:17:13 -140.297753 0.059947 BFGS: 363 15:17:13 -140.301997 0.053861 BFGS: 364 15:17:13 -140.309377 0.025778 BFGS: 365 15:17:13 -140.309673 0.006380 BFGS: 366 15:17:14 -140.309693 0.003723 BFGS: 367 15:17:14 -140.309689 0.001192 BFGS: 368 15:17:14 -140.309684 0.000351 BFGS: 369 15:17:14 -140.309682 0.000163 BFGS: 370 15:17:15 -140.309682 0.000057 BFGS: 371 15:17:15 -140.309682 0.000006 BFGS: 372 15:17:15 -140.309682 0.000001 BFGS: 373 15:17:15 -140.309682 0.000000 BFGS: 374 15:17:15 -140.309682 0.000000 BFGS: 375 15:17:16 -140.309682 0.000000 BFGS: 376 15:17:16 -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