element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] 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 = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 16:21:10 -136.529088 1.152098 BFGS: 1 16:21:10 -136.793709 1.085002 BFGS: 2 16:21:11 -137.402047 0.839787 BFGS: 3 16:21:11 -137.810087 0.721375 BFGS: 4 16:21:12 -138.121553 0.793802 BFGS: 5 16:21:12 -138.381560 0.797125 BFGS: 6 16:21:12 -138.617322 0.711150 BFGS: 7 16:21:13 -138.841509 0.531058 BFGS: 8 16:21:13 -138.889545 0.300969 BFGS: 9 16:21:14 -138.919123 0.331309 BFGS: 10 16:21:15 -138.930921 0.325728 BFGS: 11 16:21:15 -138.963327 0.295154 BFGS: 12 16:21:15 -139.011438 0.267416 BFGS: 13 16:21:16 -139.037820 0.247573 BFGS: 14 16:21:16 -139.067497 0.257193 BFGS: 15 16:21:16 -139.103516 0.266886 BFGS: 16 16:21:16 -139.141526 0.277541 BFGS: 17 16:21:17 -139.165838 0.291281 BFGS: 18 16:21:18 -139.201845 0.292868 BFGS: 19 16:21:18 -139.213290 0.289153 BFGS: 20 16:21:18 -139.247546 0.293390 BFGS: 21 16:21:18 -139.280242 0.295236 BFGS: 22 16:21:19 -139.311940 0.296720 BFGS: 23 16:21:19 -139.349888 0.297454 BFGS: 24 16:21:19 -139.380218 0.297927 BFGS: 25 16:21:20 -139.410514 0.297666 BFGS: 26 16:21:20 -139.464754 0.298122 BFGS: 27 16:21:20 -139.495055 0.296336 BFGS: 28 16:21:20 -139.530345 0.295917 BFGS: 29 16:21:20 -139.561024 0.295402 BFGS: 30 16:21:21 -139.592371 0.294035 BFGS: 31 16:21:21 -139.624239 0.292606 BFGS: 32 16:21:21 -139.660421 0.291619 BFGS: 33 16:21:21 -139.693288 0.290136 BFGS: 34 16:21:22 -139.726563 0.288187 BFGS: 35 16:21:22 -139.760072 0.286090 BFGS: 36 16:21:22 -139.803414 0.284278 BFGS: 37 16:21:23 -139.836260 0.283740 BFGS: 38 16:21:23 -139.873517 0.291953 BFGS: 39 16:21:23 -139.910069 0.296271 BFGS: 40 16:21:23 -139.942912 0.301744 BFGS: 41 16:21:23 -139.975329 0.305447 BFGS: 42 16:21:24 -140.010216 0.308700 BFGS: 43 16:21:24 -140.050975 0.311500 BFGS: 44 16:21:24 -140.097929 0.314040 BFGS: 45 16:21:24 -140.127207 0.314749 BFGS: 46 16:21:25 -140.156223 0.315190 BFGS: 47 16:21:25 -140.184637 0.314993 BFGS: 48 16:21:25 -140.212474 0.314463 BFGS: 49 16:21:25 -140.260212 0.313145 BFGS: 50 16:21:25 -140.301365 0.314751 BFGS: 51 16:21:25 -140.350346 0.315178 BFGS: 52 16:21:25 -140.381569 0.314870 BFGS: 53 16:21:25 -140.406564 0.311264 BFGS: 54 16:21:25 -140.431618 0.309519 BFGS: 55 16:21:25 -140.471384 0.306695 BFGS: 56 16:21:25 -140.519586 0.308602 BFGS: 57 16:21:26 -140.559938 0.308129 BFGS: 58 16:21:26 -140.600346 0.304434 BFGS: 59 16:21:26 -140.624474 0.302513 BFGS: 60 16:21:26 -140.648794 0.300007 BFGS: 61 16:21:26 -140.672878 0.297026 BFGS: 62 16:21:26 -140.697464 0.295919 BFGS: 63 16:21:26 -140.721405 0.297509 BFGS: 64 16:21:26 -140.745624 0.298328 BFGS: 65 16:21:26 -140.769484 0.299901 BFGS: 66 16:21:26 -140.793465 0.300158 BFGS: 67 16:21:26 -140.820557 0.300677 BFGS: 68 16:21:26 -140.868198 0.303454 BFGS: 69 16:21:26 -140.926573 0.299526 BFGS: 70 16:21:27 -140.948987 0.300289 BFGS: 71 16:21:27 -140.983176 0.297051 BFGS: 72 16:21:27 -141.006099 0.295967 BFGS: 73 16:21:27 -141.029397 0.293710 BFGS: 74 16:21:27 -141.077328 0.291627 BFGS: 75 16:21:27 -141.118196 0.287966 BFGS: 76 16:21:27 -141.140930 0.284328 BFGS: 77 16:21:27 -141.192081 0.280233 BFGS: 78 16:21:27 -141.240881 0.276894 BFGS: 79 16:21:27 -141.263282 0.272580 BFGS: 80 16:21:27 -141.285813 0.267562 BFGS: 81 16:21:28 -141.337944 0.259360 BFGS: 82 16:21:28 -141.359476 0.254607 BFGS: 83 16:21:28 -141.401721 0.253389 BFGS: 84 16:21:28 -141.422933 0.246646 BFGS: 85 16:21:28 -141.444873 0.237286 BFGS: 86 16:21:28 -141.475448 0.228178 BFGS: 87 16:21:28 -141.504350 0.218303 BFGS: 88 16:21:28 -141.545834 0.203595 BFGS: 89 16:21:28 -141.566842 0.196266 BFGS: 90 16:21:28 -141.607863 0.194400 BFGS: 91 16:21:28 -141.640507 0.192310 BFGS: 92 16:21:28 -141.665427 0.191192 BFGS: 93 16:21:28 -141.683625 0.187567 BFGS: 94 16:21:28 -141.704361 0.184497 BFGS: 95 16:21:29 -141.735574 0.179148 BFGS: 96 16:21:29 -141.774107 0.173346 BFGS: 97 16:21:29 -141.790147 0.168658 BFGS: 98 16:21:29 -141.819825 0.166336 BFGS: 99 16:21:29 -141.838716 0.168652 BFGS: 100 16:21:29 -141.847712 0.180362 BFGS: 101 16:21:29 -141.864559 0.208129 BFGS: 102 16:21:29 -141.869217 0.221108 BFGS: 103 16:21:29 -141.891965 0.231696 BFGS: 104 16:21:29 -141.914082 0.235771 BFGS: 105 16:21:29 -141.936379 0.239317 BFGS: 106 16:21:29 -141.958140 0.238636 BFGS: 107 16:21:30 -141.990037 0.238728 BFGS: 108 16:21:30 -141.991673 0.233963 BFGS: 109 16:21:30 -142.012747 0.224853 BFGS: 110 16:21:30 -142.029529 0.214664 BFGS: 111 16:21:30 -142.034475 0.195927 BFGS: 112 16:21:30 -142.062343 0.210653 BFGS: 113 16:21:30 -142.092174 0.297889 BFGS: 114 16:21:30 -142.118373 0.347736 BFGS: 115 16:21:30 -142.165595 0.357602 BFGS: 116 16:21:30 -142.203958 0.352762 BFGS: 117 16:21:30 -142.227587 0.343978 BFGS: 118 16:21:31 -142.262227 0.329735 BFGS: 119 16:21:31 -142.282601 0.314737 BFGS: 120 16:21:31 -142.302309 0.297008 BFGS: 121 16:21:31 -142.321198 0.278831 BFGS: 122 16:21:31 -142.344534 0.258672 BFGS: 123 16:21:31 -142.389417 0.238497 BFGS: 124 16:21:31 -142.426292 0.221165 BFGS: 125 16:21:31 -142.455309 0.204185 BFGS: 126 16:21:31 -142.470085 0.180874 BFGS: 127 16:21:31 -142.537279 0.158385 BFGS: 128 16:21:31 -142.550126 0.143246 BFGS: 129 16:21:32 -142.562385 0.140732 BFGS: 130 16:21:32 -142.590740 0.139024 BFGS: 131 16:21:32 -142.600536 0.134901 BFGS: 132 16:21:32 -142.609523 0.130670 BFGS: 133 16:21:32 -142.641373 0.124416 BFGS: 134 16:21:32 -142.666407 0.115980 BFGS: 135 16:21:32 -142.680774 0.104500 BFGS: 136 16:21:32 -142.694242 0.092495 BFGS: 137 16:21:32 -142.715529 0.113905 BFGS: 138 16:21:32 -142.721457 0.137127 BFGS: 139 16:21:32 -142.734812 0.157308 BFGS: 140 16:21:32 -142.754956 0.148822 BFGS: 141 16:21:33 -142.746542 0.133897 BFGS: 142 16:21:33 -142.753840 0.107339 BFGS: 143 16:21:33 -142.766466 0.084116 BFGS: 144 16:21:33 -142.759654 0.073921 BFGS: 145 16:21:33 -142.764583 0.065074 BFGS: 146 16:21:33 -142.780193 0.041116 BFGS: 147 16:21:33 -142.781803 0.037232 BFGS: 148 16:21:33 -142.785242 0.031753 BFGS: 149 16:21:33 -142.802424 0.030017 BFGS: 150 16:21:33 -142.803817 0.060380 BFGS: 151 16:21:33 -142.805505 0.082316 BFGS: 152 16:21:33 -142.780697 0.101170 BFGS: 153 16:21:33 -142.780522 0.085422 BFGS: 154 16:21:34 -142.781892 0.047271 BFGS: 155 16:21:34 -142.782779 0.020083 BFGS: 156 16:21:34 -142.782899 0.017947 BFGS: 157 16:21:34 -142.783271 0.021282 BFGS: 158 16:21:34 -142.783505 0.027074 BFGS: 159 16:21:34 -142.783940 0.031792 BFGS: 160 16:21:34 -142.784312 0.028877 BFGS: 161 16:21:34 -142.784679 0.024661 BFGS: 162 16:21:34 -142.784961 0.019043 BFGS: 163 16:21:34 -142.785171 0.019267 BFGS: 164 16:21:35 -142.785303 0.021464 BFGS: 165 16:21:35 -142.785401 0.022727 BFGS: 166 16:21:35 -142.785464 0.022908 BFGS: 167 16:21:35 -142.785524 0.023243 BFGS: 168 16:21:35 -142.785593 0.023984 BFGS: 169 16:21:35 -142.785694 0.025491 BFGS: 170 16:21:36 -142.785875 0.028093 BFGS: 171 16:21:36 -142.786263 0.035203 BFGS: 172 16:21:36 -142.787181 0.056888 BFGS: 173 16:21:36 -142.788292 0.073408 BFGS: 174 16:21:36 -142.789528 0.085029 BFGS: 175 16:21:37 -142.790852 0.093978 BFGS: 176 16:21:37 -142.792239 0.101374 BFGS: 177 16:21:37 -142.793672 0.107792 BFGS: 178 16:21:37 -142.799462 0.114088 BFGS: 179 16:21:37 -142.800897 0.120331 BFGS: 180 16:21:37 -142.802349 0.126448 BFGS: 181 16:21:37 -142.792044 0.134413 BFGS: 182 16:21:37 -142.794276 0.134825 BFGS: 183 16:21:38 -142.825200 0.134052 BFGS: 184 16:21:38 -142.827136 0.136011 BFGS: 185 16:21:38 -142.829193 0.130055 BFGS: 186 16:21:38 -142.831426 0.121066 BFGS: 187 16:21:38 -142.834105 0.102995 BFGS: 188 16:21:38 -142.837372 0.077734 BFGS: 189 16:21:38 -142.839921 0.070990 BFGS: 190 16:21:38 -142.840694 0.159124 BFGS: 191 16:21:38 -142.845510 0.048473 BFGS: 192 16:21:38 -142.848564 0.026716 BFGS: 193 16:21:38 -142.850621 0.026828 BFGS: 194 16:21:39 -142.852411 0.034509 BFGS: 195 16:21:39 -142.854080 0.043690 BFGS: 196 16:21:39 -142.855704 0.052666 BFGS: 197 16:21:39 -142.857316 0.060641 BFGS: 198 16:21:39 -142.858934 0.067612 BFGS: 199 16:21:39 -142.853304 0.072761 BFGS: 200 16:21:39 -142.855150 0.078779 BFGS: 201 16:21:39 -142.856993 0.082748 BFGS: 202 16:21:39 -142.852282 0.086531 BFGS: 203 16:21:39 -142.854259 0.090438 BFGS: 204 16:21:39 -142.856242 0.093980 BFGS: 205 16:21:39 -142.858232 0.097345 BFGS: 206 16:21:39 -142.860231 0.100467 BFGS: 207 16:21:40 -142.850053 0.102647 BFGS: 208 16:21:40 -142.852056 0.104985 BFGS: 209 16:21:40 -142.858900 0.106695 BFGS: 210 16:21:40 -142.860909 0.110633 BFGS: 211 16:21:40 -142.862936 0.113785 BFGS: 212 16:21:40 -142.864977 0.116745 BFGS: 213 16:21:40 -142.867027 0.119302 BFGS: 214 16:21:40 -142.869086 0.121810 BFGS: 215 16:21:40 -142.875497 0.124252 BFGS: 216 16:21:40 -142.864595 0.126692 BFGS: 217 16:21:40 -142.867129 0.126815 BFGS: 218 16:21:40 -142.858221 0.127058 BFGS: 219 16:21:41 -142.861016 0.128135 BFGS: 220 16:21:41 -142.859813 0.131239 BFGS: 221 16:21:41 -142.862532 0.131457 BFGS: 222 16:21:41 -142.865212 0.132936 BFGS: 223 16:21:41 -142.867839 0.134379 BFGS: 224 16:21:41 -142.870475 0.136093 BFGS: 225 16:21:41 -142.873093 0.137862 BFGS: 226 16:21:41 -142.895500 0.138207 BFGS: 227 16:21:41 -142.898500 0.138454 BFGS: 228 16:21:41 -142.901464 0.140943 BFGS: 229 16:21:41 -142.904398 0.143154 BFGS: 230 16:21:41 -142.907308 0.145387 BFGS: 231 16:21:41 -142.910199 0.147493 BFGS: 232 16:21:42 -142.913073 0.149599 BFGS: 233 16:21:42 -142.915933 0.151647 BFGS: 234 16:21:42 -142.918778 0.153692 BFGS: 235 16:21:42 -142.921612 0.155700 BFGS: 236 16:21:42 -142.924437 0.157693 BFGS: 237 16:21:42 -142.930806 0.160560 BFGS: 238 16:21:42 -142.933636 0.163253 BFGS: 239 16:21:42 -142.954749 0.164310 BFGS: 240 16:21:42 -142.945510 0.160630 BFGS: 241 16:21:42 -142.948773 0.159038 BFGS: 242 16:21:42 -142.953916 0.161674 BFGS: 243 16:21:42 -142.959331 0.164107 BFGS: 244 16:21:43 -142.962523 0.167305 BFGS: 245 16:21:43 -142.965712 0.169789 BFGS: 246 16:21:43 -142.968903 0.172049 BFGS: 247 16:21:43 -142.972100 0.174126 BFGS: 248 16:21:43 -142.975270 0.175270 BFGS: 249 16:21:43 -142.990332 0.179806 BFGS: 250 16:21:43 -142.993542 0.183100 BFGS: 251 16:21:43 -142.996778 0.184079 BFGS: 252 16:21:43 -143.000047 0.184980 BFGS: 253 16:21:43 -142.988127 0.187756 BFGS: 254 16:21:43 -142.991392 0.188389 BFGS: 255 16:21:43 -142.994720 0.188370 BFGS: 256 16:21:44 -143.023327 0.189172 BFGS: 257 16:21:44 -143.027841 0.198842 BFGS: 258 16:21:44 -143.034942 0.199283 BFGS: 259 16:21:44 -143.036447 0.199503 BFGS: 260 16:21:44 -143.040252 0.198464 BFGS: 261 16:21:44 -143.054754 0.196816 BFGS: 262 16:21:44 -143.058701 0.194137 BFGS: 263 16:21:44 -143.062636 0.195311 BFGS: 264 16:21:44 -143.066549 0.195351 BFGS: 265 16:21:44 -143.070457 0.195419 BFGS: 266 16:21:44 -143.074362 0.195275 BFGS: 267 16:21:44 -143.078269 0.195026 BFGS: 268 16:21:45 -143.082179 0.194583 BFGS: 269 16:21:45 -143.086101 0.194135 BFGS: 270 16:21:45 -143.090036 0.193559 BFGS: 271 16:21:45 -143.093986 0.192883 BFGS: 272 16:21:45 -143.097956 0.192097 BFGS: 273 16:21:45 -143.101948 0.191200 BFGS: 274 16:21:45 -143.105964 0.190189 BFGS: 275 16:21:45 -143.110010 0.190574 BFGS: 276 16:21:45 -143.116939 0.190947 BFGS: 277 16:21:45 -143.124002 0.192096 BFGS: 278 16:21:45 -143.128125 0.192631 BFGS: 279 16:21:45 -143.132312 0.192623 BFGS: 280 16:21:46 -143.119955 0.189154 BFGS: 281 16:21:46 -143.124188 0.189284 BFGS: 282 16:21:46 -143.152819 0.189490 BFGS: 283 16:21:46 -143.157891 0.193843 BFGS: 284 16:21:46 -143.162509 0.187789 BFGS: 285 16:21:46 -143.191574 0.188297 BFGS: 286 16:21:46 -143.196170 0.186571 BFGS: 287 16:21:46 -143.190780 0.186721 BFGS: 288 16:21:46 -143.195443 0.184985 BFGS: 289 16:21:46 -143.200140 0.186543 BFGS: 290 16:21:46 -143.228010 0.183693 BFGS: 291 16:21:46 -143.232752 0.183352 BFGS: 292 16:21:47 -143.237538 0.186421 BFGS: 293 16:21:47 -143.242415 0.188511 BFGS: 294 16:21:47 -143.257780 0.189280 BFGS: 295 16:21:47 -143.249128 0.196975 BFGS: 296 16:21:47 -143.254312 0.199595 BFGS: 297 16:21:47 -143.259695 0.197303 BFGS: 298 16:21:47 -143.265262 0.196030 BFGS: 299 16:21:47 -143.271072 0.194502 BFGS: 300 16:21:47 -143.277171 0.192800 BFGS: 301 16:21:47 -143.273026 0.192251 BFGS: 302 16:21:47 -143.279440 0.189743 BFGS: 303 16:21:48 -143.264567 0.182307 BFGS: 304 16:21:48 -143.271784 0.186147 BFGS: 305 16:21:48 -143.279991 0.180441 BFGS: 306 16:21:48 -143.294337 0.176494 BFGS: 307 16:21:48 -143.304409 0.174887 BFGS: 308 16:21:48 -143.346373 0.163891 BFGS: 309 16:21:48 -143.357083 0.166035 BFGS: 310 16:21:48 -143.400909 0.155333 BFGS: 311 16:21:48 -143.412215 0.154525 BFGS: 312 16:21:48 -143.413604 0.141978 BFGS: 313 16:21:48 -143.436377 0.140829 BFGS: 314 16:21:49 -143.477242 0.126562 BFGS: 315 16:21:49 -143.486469 0.136305 BFGS: 316 16:21:49 -143.508948 0.110004 BFGS: 317 16:21:49 -143.529802 0.113839 BFGS: 318 16:21:49 -143.554152 0.082281 BFGS: 319 16:21:49 -143.586656 0.098004 BFGS: 320 16:21:49 -143.598749 0.107482 BFGS: 321 16:21:49 -143.587487 0.111857 BFGS: 322 16:21:49 -143.572740 0.116838 BFGS: 323 16:21:49 -143.580036 0.113069 BFGS: 324 16:21:49 -143.586336 0.111859 BFGS: 325 16:21:50 -143.576806 0.094654 BFGS: 326 16:21:50 -143.552130 0.081076 BFGS: 327 16:21:50 -143.556480 0.066995 BFGS: 328 16:21:50 -143.560518 0.066871 BFGS: 329 16:21:50 -143.564099 0.039961 BFGS: 330 16:21:50 -143.565965 0.059263 BFGS: 331 16:21:50 -143.569922 0.019822 BFGS: 332 16:21:50 -143.570580 0.013912 BFGS: 333 16:21:50 -143.586289 0.011437 BFGS: 334 16:21:50 -143.576688 0.082636 BFGS: 335 16:21:50 -143.586946 0.017665 BFGS: 336 16:21:51 -143.587110 0.017168 BFGS: 337 16:21:51 -143.587370 0.017263 BFGS: 338 16:21:51 -143.587532 0.014291 BFGS: 339 16:21:51 -143.587670 0.011398 BFGS: 340 16:21:51 -143.585083 0.011930 BFGS: 341 16:21:51 -143.584749 0.029892 BFGS: 342 16:21:51 -143.585197 0.009895 BFGS: 343 16:21:51 -143.585222 0.009429 BFGS: 344 16:21:51 -143.585255 0.010487 BFGS: 345 16:21:51 -143.585268 0.010091 BFGS: 346 16:21:51 -143.585284 0.008250 BFGS: 347 16:21:52 -143.585285 0.007986 BFGS: 348 16:21:52 -143.585286 0.007824 BFGS: 349 16:21:52 -143.585288 0.007741 BFGS: 350 16:21:52 -143.585296 0.007659 BFGS: 351 16:21:52 -143.585313 0.007884 BFGS: 352 16:21:52 -143.585351 0.009481 BFGS: 353 16:21:52 -143.585420 0.012010 BFGS: 354 16:21:52 -143.585532 0.015918 BFGS: 355 16:21:52 -143.585669 0.021343 BFGS: 356 16:21:52 -143.585807 0.020552 BFGS: 357 16:21:52 -143.585879 0.013998 BFGS: 358 16:21:53 -143.585913 0.008765 BFGS: 359 16:21:53 -143.585930 0.006553 BFGS: 360 16:21:53 -143.585947 0.006188 BFGS: 361 16:21:53 -143.585966 0.005128 BFGS: 362 16:21:53 -143.585981 0.002989 BFGS: 363 16:21:53 -143.585990 0.001036 BFGS: 364 16:21:53 -143.585993 0.000641 BFGS: 365 16:21:53 -143.585994 0.000557 BFGS: 366 16:21:53 -143.585994 0.000523 BFGS: 367 16:21:53 -143.585994 0.000473 BFGS: 368 16:21:53 -143.585994 0.000458 BFGS: 369 16:21:54 -143.585994 0.000341 BFGS: 370 16:21:54 -143.585994 0.000356 BFGS: 371 16:21:54 -143.585994 0.000417 BFGS: 372 16:21:54 -143.585994 0.000405 BFGS: 373 16:21:54 -143.585994 0.000303 BFGS: 374 16:21:54 -143.585994 0.000158 BFGS: 375 16:21:54 -143.585994 0.000058 BFGS: 376 16:21:54 -143.585994 0.000026 BFGS: 377 16:21:54 -143.585994 0.000010 BFGS: 378 16:21:54 -143.585994 0.000001 BFGS: 379 16:21:54 -143.585994 0.000000 BFGS: 380 16:21:55 -143.585994 0.000000 BFGS: 381 16:21:55 -143.585994 0.000000 Minimization converged after 381 steps. Maximum force component: 6.046009048650517e-09 eV/Angstrom Maximum stress component: 1.3066750724184658e-10 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 = [[9.72598813e-01 3.89284226e-01 2.75958635e-01] [2.74011866e-02 6.10715774e-01 7.75958635e-01] [1.10715774e-01 4.72598813e-01 5.25958635e-01] [8.89284226e-01 5.27401187e-01 2.59586350e-02] [5.27401187e-01 8.89284226e-01 9.74041365e-01] [4.72598813e-01 1.10715774e-01 4.74041365e-01] [3.89284226e-01 9.72598813e-01 7.24041365e-01] [6.10715774e-01 2.74011866e-02 2.24041365e-01] [6.28748153e-02 1.03839657e-01 3.62436050e-01] [9.37125185e-01 8.96160343e-01 8.62436050e-01] [3.96160343e-01 5.62874815e-01 6.12436050e-01] [6.03839657e-01 4.37125185e-01 1.12436050e-01] [4.37125185e-01 6.03839657e-01 8.87563950e-01] [5.62874815e-01 3.96160343e-01 3.87563950e-01] [1.03839657e-01 6.28748153e-02 6.37563950e-01] [8.96160343e-01 9.37125185e-01 1.37563950e-01] [2.48701550e-01 2.01733588e-01 1.09236100e-01] [7.51298450e-01 7.98266412e-01 6.09236100e-01] [2.98266412e-01 7.48701550e-01 3.59236100e-01] [7.01733588e-01 2.51298450e-01 8.59236100e-01] [2.51298450e-01 7.01733588e-01 1.40763900e-01] [7.48701550e-01 2.98266412e-01 6.40763900e-01] [2.01733588e-01 2.48701550e-01 8.90763900e-01] [7.98266412e-01 7.51298450e-01 3.90763900e-01] [3.16152811e-01 3.16152811e-01 2.05800197e-32] [6.83847189e-01 6.83847189e-01 5.00000000e-01] [1.83847189e-01 8.16152811e-01 2.50000000e-01] [8.16152811e-01 1.83847189e-01 7.50000000e-01] [1.40458582e-01 2.88535786e-01 3.27564364e-01] [8.59541418e-01 7.11464214e-01 8.27564364e-01] [2.11464214e-01 6.40458582e-01 5.77564364e-01] [7.88535786e-01 3.59541418e-01 7.75643640e-02] [3.59541418e-01 7.88535786e-01 9.22435636e-01] [6.40458582e-01 2.11464214e-01 4.22435636e-01] [2.88535786e-01 1.40458582e-01 6.72435636e-01] [7.11464214e-01 8.59541418e-01 1.72435636e-01]] cellpar = Cell([[5.019451899688867, -9.39107136989195e-37, -7.015641007763122e-35], [6.598127809063911e-36, 5.019451899688898, -1.805266849165093e-18], [-1.2277455180919424e-33, -6.527446992805013e-18, 7.299435958219938]]) forces = [[ 1.38075711e-10 1.49232658e-09 -2.79743551e-09] [-1.38075711e-10 -1.49232658e-09 -2.79743551e-09] [-1.49232658e-09 1.38075711e-10 -2.79743551e-09] [ 1.49232658e-09 -1.38075711e-10 -2.79743551e-09] [-1.38075711e-10 1.49232658e-09 2.79743551e-09] [ 1.38075711e-10 -1.49232658e-09 2.79743551e-09] [ 1.49232658e-09 1.38075711e-10 2.79743551e-09] [-1.49232658e-09 -1.38075711e-10 2.79743551e-09] [ 2.77047022e-09 6.04600905e-09 1.59373576e-09] [-2.77047022e-09 -6.04600905e-09 1.59373576e-09] [-6.04600905e-09 2.77047022e-09 1.59373576e-09] [ 6.04600905e-09 -2.77047022e-09 1.59373576e-09] [-2.77047022e-09 6.04600905e-09 -1.59373576e-09] [ 2.77047022e-09 -6.04600905e-09 -1.59373576e-09] [ 6.04600905e-09 2.77047022e-09 -1.59373576e-09] [-6.04600905e-09 -2.77047022e-09 -1.59373576e-09] [-5.50430402e-10 -1.16074286e-10 2.26953426e-09] [ 5.50430402e-10 1.16074286e-10 2.26953426e-09] [ 1.16074286e-10 -5.50430402e-10 2.26953426e-09] [-1.16074286e-10 5.50430402e-10 2.26953426e-09] [ 5.50430402e-10 -1.16074286e-10 -2.26953426e-09] [-5.50430402e-10 1.16074286e-10 -2.26953426e-09] [-1.16074286e-10 -5.50430402e-10 -2.26953426e-09] [ 1.16074286e-10 5.50430402e-10 -2.26953426e-09] [-3.47345725e-09 -3.47345725e-09 1.24924341e-27] [ 3.47345725e-09 3.47345725e-09 -1.24924341e-27] [ 3.47345725e-09 -3.47345725e-09 1.25212253e-27] [-3.47345725e-09 3.47345725e-09 -1.25788077e-27] [-6.01776284e-09 -4.62355989e-09 2.20913219e-09] [ 6.01776284e-09 4.62355989e-09 2.20913219e-09] [ 4.62355989e-09 -6.01776284e-09 2.20913219e-09] [-4.62355989e-09 6.01776284e-09 2.20913219e-09] [ 6.01776284e-09 -4.62355989e-09 -2.20913219e-09] [-6.01776284e-09 4.62355989e-09 -2.20913219e-09] [-4.62355989e-09 -6.01776284e-09 -2.20913219e-09] [ 4.62355989e-09 6.01776284e-09 -2.20913219e-09]] stress = [-1.30667507e-10 -1.30667507e-10 -1.19192231e-10 1.08262634e-26 2.04188702e-44 -2.43570046e-60] energy per atom = -3.959455499867701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0