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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 15:09:09 -136.529088 1.152098 BFGS: 1 15:09:09 -136.793709 1.085002 BFGS: 2 15:09:09 -137.402047 0.839787 BFGS: 3 15:09:10 -137.810087 0.721375 BFGS: 4 15:09:10 -138.121553 0.793802 BFGS: 5 15:09:10 -138.381560 0.797125 BFGS: 6 15:09:10 -138.617322 0.711150 BFGS: 7 15:09:10 -138.841509 0.531058 BFGS: 8 15:09:10 -138.889545 0.300969 BFGS: 9 15:09:10 -138.919123 0.331309 BFGS: 10 15:09:10 -138.930921 0.325728 BFGS: 11 15:09:10 -138.963327 0.295154 BFGS: 12 15:09:10 -139.011438 0.267416 BFGS: 13 15:09:10 -139.037820 0.247573 BFGS: 14 15:09:10 -139.067497 0.257193 BFGS: 15 15:09:10 -139.103516 0.266886 BFGS: 16 15:09:11 -139.141526 0.277541 BFGS: 17 15:09:11 -139.165838 0.291281 BFGS: 18 15:09:11 -139.201845 0.292868 BFGS: 19 15:09:11 -139.213290 0.289153 BFGS: 20 15:09:12 -139.247546 0.293390 BFGS: 21 15:09:12 -139.280242 0.295236 BFGS: 22 15:09:12 -139.311940 0.296720 BFGS: 23 15:09:13 -139.349888 0.297454 BFGS: 24 15:09:13 -139.380218 0.297927 BFGS: 25 15:09:13 -139.410514 0.297666 BFGS: 26 15:09:14 -139.464754 0.298122 BFGS: 27 15:09:14 -139.495055 0.296336 BFGS: 28 15:09:14 -139.530345 0.295917 BFGS: 29 15:09:15 -139.561024 0.295402 BFGS: 30 15:09:15 -139.592371 0.294035 BFGS: 31 15:09:15 -139.624239 0.292606 BFGS: 32 15:09:15 -139.660421 0.291619 BFGS: 33 15:09:16 -139.693288 0.290136 BFGS: 34 15:09:16 -139.726563 0.288187 BFGS: 35 15:09:16 -139.760072 0.286090 BFGS: 36 15:09:16 -139.803414 0.284278 BFGS: 37 15:09:17 -139.836260 0.283740 BFGS: 38 15:09:17 -139.873517 0.291953 BFGS: 39 15:09:17 -139.910069 0.296271 BFGS: 40 15:09:17 -139.942912 0.301744 BFGS: 41 15:09:18 -139.975329 0.305447 BFGS: 42 15:09:18 -140.010216 0.308700 BFGS: 43 15:09:18 -140.050975 0.311500 BFGS: 44 15:09:18 -140.097929 0.314040 BFGS: 45 15:09:19 -140.127207 0.314749 BFGS: 46 15:09:19 -140.156223 0.315190 BFGS: 47 15:09:19 -140.184637 0.314993 BFGS: 48 15:09:19 -140.212474 0.314463 BFGS: 49 15:09:19 -140.260212 0.313145 BFGS: 50 15:09:20 -140.301365 0.314751 BFGS: 51 15:09:20 -140.350346 0.315178 BFGS: 52 15:09:20 -140.381569 0.314870 BFGS: 53 15:09:20 -140.406564 0.311264 BFGS: 54 15:09:21 -140.431618 0.309519 BFGS: 55 15:09:21 -140.471384 0.306695 BFGS: 56 15:09:21 -140.519586 0.308602 BFGS: 57 15:09:21 -140.559938 0.308129 BFGS: 58 15:09:21 -140.600346 0.304434 BFGS: 59 15:09:22 -140.624474 0.302513 BFGS: 60 15:09:22 -140.648794 0.300007 BFGS: 61 15:09:22 -140.672878 0.297026 BFGS: 62 15:09:22 -140.697464 0.295919 BFGS: 63 15:09:23 -140.721405 0.297509 BFGS: 64 15:09:23 -140.745624 0.298328 BFGS: 65 15:09:23 -140.769484 0.299901 BFGS: 66 15:09:23 -140.793465 0.300158 BFGS: 67 15:09:23 -140.820557 0.300677 BFGS: 68 15:09:24 -140.868198 0.303454 BFGS: 69 15:09:24 -140.926573 0.299526 BFGS: 70 15:09:24 -140.948987 0.300289 BFGS: 71 15:09:24 -140.983176 0.297051 BFGS: 72 15:09:25 -141.006099 0.295967 BFGS: 73 15:09:25 -141.029397 0.293710 BFGS: 74 15:09:25 -141.077328 0.291627 BFGS: 75 15:09:25 -141.118196 0.287966 BFGS: 76 15:09:26 -141.140930 0.284328 BFGS: 77 15:09:26 -141.192081 0.280233 BFGS: 78 15:09:26 -141.240881 0.276894 BFGS: 79 15:09:26 -141.263282 0.272580 BFGS: 80 15:09:26 -141.285813 0.267562 BFGS: 81 15:09:27 -141.337944 0.259360 BFGS: 82 15:09:27 -141.359476 0.254607 BFGS: 83 15:09:27 -141.401721 0.253389 BFGS: 84 15:09:27 -141.422933 0.246646 BFGS: 85 15:09:27 -141.444873 0.237286 BFGS: 86 15:09:28 -141.475448 0.228178 BFGS: 87 15:09:28 -141.504350 0.218303 BFGS: 88 15:09:28 -141.545834 0.203595 BFGS: 89 15:09:28 -141.566842 0.196266 BFGS: 90 15:09:29 -141.607863 0.194400 BFGS: 91 15:09:29 -141.640507 0.192310 BFGS: 92 15:09:29 -141.665427 0.191192 BFGS: 93 15:09:29 -141.683625 0.187567 BFGS: 94 15:09:29 -141.704361 0.184497 BFGS: 95 15:09:29 -141.735574 0.179148 BFGS: 96 15:09:30 -141.774107 0.173346 BFGS: 97 15:09:30 -141.790147 0.168658 BFGS: 98 15:09:30 -141.819825 0.166336 BFGS: 99 15:09:30 -141.838716 0.168652 BFGS: 100 15:09:30 -141.847712 0.180362 BFGS: 101 15:09:30 -141.864559 0.208129 BFGS: 102 15:09:30 -141.869217 0.221108 BFGS: 103 15:09:30 -141.891965 0.231696 BFGS: 104 15:09:30 -141.914082 0.235771 BFGS: 105 15:09:30 -141.936379 0.239317 BFGS: 106 15:09:31 -141.958140 0.238636 BFGS: 107 15:09:31 -141.990037 0.238728 BFGS: 108 15:09:31 -141.991673 0.233963 BFGS: 109 15:09:31 -142.012747 0.224853 BFGS: 110 15:09:31 -142.029529 0.214664 BFGS: 111 15:09:32 -142.034475 0.195927 BFGS: 112 15:09:32 -142.062343 0.210653 BFGS: 113 15:09:32 -142.092174 0.297889 BFGS: 114 15:09:32 -142.118373 0.347736 BFGS: 115 15:09:32 -142.165595 0.357602 BFGS: 116 15:09:32 -142.203958 0.352762 BFGS: 117 15:09:32 -142.227587 0.343978 BFGS: 118 15:09:33 -142.262227 0.329735 BFGS: 119 15:09:33 -142.282601 0.314737 BFGS: 120 15:09:33 -142.302309 0.297008 BFGS: 121 15:09:33 -142.321198 0.278831 BFGS: 122 15:09:33 -142.344534 0.258672 BFGS: 123 15:09:34 -142.389417 0.238497 BFGS: 124 15:09:34 -142.426292 0.221165 BFGS: 125 15:09:34 -142.455309 0.204185 BFGS: 126 15:09:35 -142.470085 0.180874 BFGS: 127 15:09:35 -142.537279 0.158385 BFGS: 128 15:09:35 -142.550126 0.143246 BFGS: 129 15:09:35 -142.562385 0.140732 BFGS: 130 15:09:36 -142.590740 0.139024 BFGS: 131 15:09:36 -142.600536 0.134901 BFGS: 132 15:09:36 -142.609523 0.130670 BFGS: 133 15:09:36 -142.641373 0.124416 BFGS: 134 15:09:36 -142.666407 0.115980 BFGS: 135 15:09:37 -142.680774 0.104500 BFGS: 136 15:09:37 -142.694242 0.092495 BFGS: 137 15:09:37 -142.715529 0.113905 BFGS: 138 15:09:37 -142.721457 0.137127 BFGS: 139 15:09:38 -142.734812 0.157308 BFGS: 140 15:09:38 -142.754956 0.148822 BFGS: 141 15:09:38 -142.746542 0.133897 BFGS: 142 15:09:38 -142.753840 0.107339 BFGS: 143 15:09:38 -142.766466 0.084116 BFGS: 144 15:09:39 -142.759654 0.073921 BFGS: 145 15:09:39 -142.764583 0.065074 BFGS: 146 15:09:39 -142.780193 0.041116 BFGS: 147 15:09:39 -142.781803 0.037232 BFGS: 148 15:09:39 -142.785242 0.031753 BFGS: 149 15:09:39 -142.802424 0.030017 BFGS: 150 15:09:39 -142.803817 0.060380 BFGS: 151 15:09:39 -142.805505 0.082316 BFGS: 152 15:09:40 -142.780697 0.101170 BFGS: 153 15:09:40 -142.780522 0.085422 BFGS: 154 15:09:40 -142.781892 0.047271 BFGS: 155 15:09:40 -142.782779 0.020083 BFGS: 156 15:09:40 -142.782899 0.017947 BFGS: 157 15:09:40 -142.783271 0.021282 BFGS: 158 15:09:40 -142.783505 0.027074 BFGS: 159 15:09:40 -142.783940 0.031792 BFGS: 160 15:09:40 -142.784312 0.028877 BFGS: 161 15:09:41 -142.784679 0.024661 BFGS: 162 15:09:41 -142.784961 0.019043 BFGS: 163 15:09:41 -142.785171 0.019267 BFGS: 164 15:09:41 -142.785303 0.021464 BFGS: 165 15:09:41 -142.785401 0.022727 BFGS: 166 15:09:41 -142.785464 0.022908 BFGS: 167 15:09:41 -142.785524 0.023243 BFGS: 168 15:09:41 -142.785593 0.023984 BFGS: 169 15:09:42 -142.785694 0.025491 BFGS: 170 15:09:42 -142.785875 0.028093 BFGS: 171 15:09:42 -142.786263 0.035203 BFGS: 172 15:09:42 -142.787181 0.056888 BFGS: 173 15:09:42 -142.788292 0.073408 BFGS: 174 15:09:42 -142.789528 0.085029 BFGS: 175 15:09:42 -142.790852 0.093978 BFGS: 176 15:09:42 -142.792239 0.101374 BFGS: 177 15:09:42 -142.793672 0.107792 BFGS: 178 15:09:42 -142.799462 0.114088 BFGS: 179 15:09:43 -142.800897 0.120331 BFGS: 180 15:09:43 -142.802349 0.126448 BFGS: 181 15:09:43 -142.792044 0.134413 BFGS: 182 15:09:43 -142.794276 0.134825 BFGS: 183 15:09:43 -142.825200 0.134052 BFGS: 184 15:09:43 -142.827136 0.136011 BFGS: 185 15:09:43 -142.829193 0.130055 BFGS: 186 15:09:44 -142.831426 0.121066 BFGS: 187 15:09:44 -142.834105 0.102995 BFGS: 188 15:09:44 -142.837372 0.077735 BFGS: 189 15:09:44 -142.839921 0.070990 BFGS: 190 15:09:45 -142.840694 0.159110 BFGS: 191 15:09:45 -142.845510 0.048459 BFGS: 192 15:09:45 -142.848565 0.026715 BFGS: 193 15:09:45 -142.850621 0.026820 BFGS: 194 15:09:45 -142.852412 0.034500 BFGS: 195 15:09:46 -142.854081 0.043689 BFGS: 196 15:09:46 -142.855704 0.052665 BFGS: 197 15:09:46 -142.857317 0.060640 BFGS: 198 15:09:46 -142.858935 0.067610 BFGS: 199 15:09:46 -142.853305 0.072760 BFGS: 200 15:09:47 -142.855151 0.078777 BFGS: 201 15:09:47 -142.856994 0.082747 BFGS: 202 15:09:47 -142.852283 0.086529 BFGS: 203 15:09:47 -142.854260 0.090437 BFGS: 204 15:09:48 -142.856243 0.093979 BFGS: 205 15:09:48 -142.858233 0.097344 BFGS: 206 15:09:48 -142.860232 0.100466 BFGS: 207 15:09:48 -142.850054 0.102647 BFGS: 208 15:09:49 -142.852057 0.104986 BFGS: 209 15:09:49 -142.858901 0.106693 BFGS: 210 15:09:49 -142.860910 0.110632 BFGS: 211 15:09:49 -142.862937 0.113784 BFGS: 212 15:09:49 -142.864978 0.116744 BFGS: 213 15:09:50 -142.867029 0.119302 BFGS: 214 15:09:50 -142.869088 0.121810 BFGS: 215 15:09:50 -142.875499 0.124253 BFGS: 216 15:09:50 -142.864597 0.126693 BFGS: 217 15:09:51 -142.867130 0.126816 BFGS: 218 15:09:51 -142.858223 0.127059 BFGS: 219 15:09:51 -142.861018 0.128137 BFGS: 220 15:09:51 -142.859815 0.131242 BFGS: 221 15:09:52 -142.862534 0.131460 BFGS: 222 15:09:52 -142.865214 0.132940 BFGS: 223 15:09:52 -142.867841 0.134383 BFGS: 224 15:09:52 -142.870477 0.136098 BFGS: 225 15:09:52 -142.873095 0.137867 BFGS: 226 15:09:53 -142.895503 0.138212 BFGS: 227 15:09:53 -142.898503 0.138459 BFGS: 228 15:09:53 -142.901467 0.140948 BFGS: 229 15:09:53 -142.904400 0.143160 BFGS: 230 15:09:53 -142.907311 0.145394 BFGS: 231 15:09:54 -142.910202 0.147500 BFGS: 232 15:09:54 -142.913076 0.149607 BFGS: 233 15:09:54 -142.915935 0.151655 BFGS: 234 15:09:54 -142.918781 0.153701 BFGS: 235 15:09:54 -142.921615 0.155710 BFGS: 236 15:09:55 -142.924440 0.157703 BFGS: 237 15:09:55 -142.930809 0.160570 BFGS: 238 15:09:55 -142.933639 0.163264 BFGS: 239 15:09:55 -142.954753 0.164321 BFGS: 240 15:09:55 -142.945513 0.160642 BFGS: 241 15:09:55 -142.948777 0.159052 BFGS: 242 15:09:55 -142.953920 0.161689 BFGS: 243 15:09:55 -142.959335 0.164122 BFGS: 244 15:09:56 -142.962527 0.167321 BFGS: 245 15:09:56 -142.965716 0.169806 BFGS: 246 15:09:56 -142.968907 0.172066 BFGS: 247 15:09:56 -142.972104 0.174144 BFGS: 248 15:09:56 -142.975274 0.175289 BFGS: 249 15:09:56 -142.990336 0.179825 BFGS: 250 15:09:56 -142.993547 0.183120 BFGS: 251 15:09:56 -142.996782 0.184099 BFGS: 252 15:09:57 -143.000051 0.185002 BFGS: 253 15:09:57 -142.988131 0.187778 BFGS: 254 15:09:57 -142.991397 0.188410 BFGS: 255 15:09:57 -142.994725 0.188392 BFGS: 256 15:09:57 -143.023333 0.189195 BFGS: 257 15:09:57 -143.027847 0.198855 BFGS: 258 15:09:57 -143.034948 0.199296 BFGS: 259 15:09:57 -143.036453 0.199516 BFGS: 260 15:09:57 -143.040258 0.198479 BFGS: 261 15:09:58 -143.054760 0.196832 BFGS: 262 15:09:58 -143.058707 0.194153 BFGS: 263 15:09:58 -143.062642 0.195328 BFGS: 264 15:09:58 -143.066556 0.195369 BFGS: 265 15:09:58 -143.070463 0.195438 BFGS: 266 15:09:58 -143.074368 0.195295 BFGS: 267 15:09:58 -143.078275 0.195047 BFGS: 268 15:09:58 -143.082185 0.194604 BFGS: 269 15:09:59 -143.086107 0.194157 BFGS: 270 15:09:59 -143.090042 0.193582 BFGS: 271 15:09:59 -143.093993 0.192908 BFGS: 272 15:09:59 -143.097962 0.192122 BFGS: 273 15:09:59 -143.101954 0.191227 BFGS: 274 15:09:59 -143.105970 0.190216 BFGS: 275 15:09:59 -143.110015 0.190569 BFGS: 276 15:09:59 -143.116944 0.190942 BFGS: 277 15:09:59 -143.124008 0.192092 BFGS: 278 15:10:00 -143.128131 0.192626 BFGS: 279 15:10:00 -143.132317 0.192618 BFGS: 280 15:10:00 -143.119960 0.189149 BFGS: 281 15:10:00 -143.124192 0.189279 BFGS: 282 15:10:00 -143.152824 0.189484 BFGS: 283 15:10:00 -143.157894 0.193949 BFGS: 284 15:10:00 -143.162513 0.187903 BFGS: 285 15:10:00 -143.191579 0.188403 BFGS: 286 15:10:01 -143.196176 0.186667 BFGS: 287 15:10:01 -143.190786 0.186680 BFGS: 288 15:10:01 -143.195450 0.184934 BFGS: 289 15:10:01 -143.200148 0.186480 BFGS: 290 15:10:01 -143.228019 0.183666 BFGS: 291 15:10:01 -143.232763 0.183323 BFGS: 292 15:10:01 -143.237551 0.186327 BFGS: 293 15:10:01 -143.242430 0.188403 BFGS: 294 15:10:02 -143.257797 0.189155 BFGS: 295 15:10:02 -143.249148 0.196833 BFGS: 296 15:10:02 -143.254334 0.199436 BFGS: 297 15:10:02 -143.259720 0.197131 BFGS: 298 15:10:02 -143.265288 0.195851 BFGS: 299 15:10:02 -143.271100 0.194319 BFGS: 300 15:10:02 -143.277198 0.192617 BFGS: 301 15:10:02 -143.273054 0.192072 BFGS: 302 15:10:03 -143.279464 0.189565 BFGS: 303 15:10:03 -143.264584 0.182158 BFGS: 304 15:10:03 -143.271788 0.186006 BFGS: 305 15:10:03 -143.279974 0.180344 BFGS: 306 15:10:03 -143.294291 0.176429 BFGS: 307 15:10:03 -143.304324 0.174857 BFGS: 308 15:10:03 -143.346250 0.163909 BFGS: 309 15:10:03 -143.356931 0.166074 BFGS: 310 15:10:03 -143.400715 0.155441 BFGS: 311 15:10:04 -143.411989 0.154652 BFGS: 312 15:10:04 -143.413327 0.142194 BFGS: 313 15:10:04 -143.436051 0.141067 BFGS: 314 15:10:04 -143.476823 0.126927 BFGS: 315 15:10:04 -143.486000 0.136626 BFGS: 316 15:10:04 -143.508384 0.110553 BFGS: 317 15:10:04 -143.529159 0.114276 BFGS: 318 15:10:04 -143.553567 0.081966 BFGS: 319 15:10:04 -143.579963 0.097304 BFGS: 320 15:10:05 -143.598355 0.106127 BFGS: 321 15:10:05 -143.587117 0.111301 BFGS: 322 15:10:05 -143.572400 0.116800 BFGS: 323 15:10:05 -143.579745 0.113306 BFGS: 324 15:10:05 -143.586066 0.112687 BFGS: 325 15:10:05 -143.576556 0.095374 BFGS: 326 15:10:05 -143.551864 0.082302 BFGS: 327 15:10:06 -143.556237 0.067959 BFGS: 328 15:10:06 -143.560277 0.066453 BFGS: 329 15:10:06 -143.563896 0.042787 BFGS: 330 15:10:06 -143.565905 0.059228 BFGS: 331 15:10:06 -143.569789 0.020028 BFGS: 332 15:10:06 -143.570547 0.013174 BFGS: 333 15:10:06 -143.586249 0.011378 BFGS: 334 15:10:06 -143.577132 0.080606 BFGS: 335 15:10:07 -143.586877 0.023505 BFGS: 336 15:10:07 -143.587044 0.020239 BFGS: 337 15:10:07 -143.587484 0.012832 BFGS: 338 15:10:07 -143.587549 0.011823 BFGS: 339 15:10:07 -143.587640 0.009609 BFGS: 340 15:10:07 -143.587693 0.010121 BFGS: 341 15:10:07 -143.585161 0.012333 BFGS: 342 15:10:07 -143.585228 0.015319 BFGS: 343 15:10:07 -143.585291 0.012298 BFGS: 344 15:10:08 -143.585327 0.010868 BFGS: 345 15:10:08 -143.585340 0.010425 BFGS: 346 15:10:08 -143.585345 0.011042 BFGS: 347 15:10:08 -143.585357 0.010327 BFGS: 348 15:10:08 -143.585402 0.011761 BFGS: 349 15:10:08 -143.585409 0.012571 BFGS: 350 15:10:08 -143.585426 0.014216 BFGS: 351 15:10:08 -143.585435 0.014266 BFGS: 352 15:10:08 -143.585444 0.013888 BFGS: 353 15:10:09 -143.585446 0.013707 BFGS: 354 15:10:09 -143.585447 0.013563 BFGS: 355 15:10:09 -143.585447 0.013595 BFGS: 356 15:10:09 -143.585447 0.013740 BFGS: 357 15:10:09 -143.585447 0.013979 BFGS: 358 15:10:09 -143.585451 0.014353 BFGS: 359 15:10:09 -143.585465 0.014792 BFGS: 360 15:10:09 -143.585505 0.017042 BFGS: 361 15:10:09 -143.585593 0.019953 BFGS: 362 15:10:10 -143.585736 0.017787 BFGS: 363 15:10:10 -143.585873 0.009043 BFGS: 364 15:10:10 -143.585927 0.003060 BFGS: 365 15:10:10 -143.585940 0.003568 BFGS: 366 15:10:10 -143.585943 0.003535 BFGS: 367 15:10:10 -143.585944 0.003425 BFGS: 368 15:10:10 -143.585944 0.003405 BFGS: 369 15:10:11 -143.585945 0.003279 BFGS: 370 15:10:11 -143.585945 0.003208 BFGS: 371 15:10:11 -143.585947 0.003002 BFGS: 372 15:10:11 -143.585949 0.003989 BFGS: 373 15:10:11 -143.585957 0.005277 BFGS: 374 15:10:12 -143.585969 0.005767 BFGS: 375 15:10:12 -143.585984 0.004164 BFGS: 376 15:10:12 -143.585992 0.001476 BFGS: 377 15:10:12 -143.585994 0.000174 BFGS: 378 15:10:12 -143.585994 0.000014 BFGS: 379 15:10:13 -143.585994 0.000003 BFGS: 380 15:10:13 -143.585994 0.000001 BFGS: 381 15:10:13 -143.585994 0.000000 BFGS: 382 15:10:13 -143.585994 0.000000 BFGS: 383 15:10:13 -143.585994 0.000000 Minimization converged after 383 steps. Maximum force component: 4.590541627749285e-09 eV/Angstrom Maximum stress component: 3.195202300599827e-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 = [[0.97259881 0.38928423 0.27595864] [0.02740119 0.61071577 0.77595864] [0.11071577 0.47259881 0.52595864] [0.88928423 0.52740119 0.02595864] [0.52740119 0.88928423 0.97404136] [0.47259881 0.11071577 0.47404136] [0.38928423 0.97259881 0.72404136] [0.61071577 0.02740119 0.22404136] [0.06287482 0.10383966 0.36243605] [0.93712518 0.89616034 0.86243605] [0.39616034 0.56287482 0.61243605] [0.60383966 0.43712518 0.11243605] [0.43712518 0.60383966 0.88756395] [0.56287482 0.39616034 0.38756395] [0.10383966 0.06287482 0.63756395] [0.89616034 0.93712518 0.13756395] [0.24870155 0.20173359 0.1092361 ] [0.75129845 0.79826641 0.6092361 ] [0.29826641 0.74870155 0.3592361 ] [0.70173359 0.25129845 0.8592361 ] [0.25129845 0.70173359 0.1407639 ] [0.74870155 0.29826641 0.6407639 ] [0.20173359 0.24870155 0.8907639 ] [0.79826641 0.75129845 0.3907639 ] [0.31615281 0.31615281 0. ] [0.68384719 0.68384719 0.5 ] [0.18384719 0.81615281 0.25 ] [0.81615281 0.18384719 0.75 ] [0.14045858 0.28853579 0.32756436] [0.85954142 0.71146421 0.82756436] [0.21146421 0.64045858 0.57756436] [0.78853579 0.35954142 0.07756436] [0.35954142 0.78853579 0.92243564] [0.64045858 0.21146421 0.42243564] [0.28853579 0.14045858 0.67243564] [0.71146421 0.85954142 0.17243564]] cellpar = Cell([[5.01945190033661, 1.75603878931405e-36, -2.0532251608677473e-37], [-1.3812507654455035e-36, 5.019451900336632, -7.717067631705316e-16], [-6.371165324237975e-37, -5.476374091612187e-16, 7.299435959516135]]) forces = [[ 1.36143994e-09 -1.09325943e-09 -2.60665967e-09] [-1.36143994e-09 1.09325943e-09 -2.60665967e-09] [ 1.09325943e-09 1.36143994e-09 -2.60665967e-09] [-1.09325943e-09 -1.36143994e-09 -2.60665967e-09] [-1.36143994e-09 -1.09325943e-09 2.60665967e-09] [ 1.36143994e-09 1.09325943e-09 2.60665967e-09] [-1.09325943e-09 1.36143994e-09 2.60665967e-09] [ 1.09325943e-09 -1.36143994e-09 2.60665967e-09] [ 1.27981662e-09 -3.82467517e-11 4.09709569e-10] [-1.27981662e-09 3.82467517e-11 4.09709569e-10] [ 3.82467517e-11 1.27981662e-09 4.09709569e-10] [-3.82467517e-11 -1.27981662e-09 4.09709569e-10] [-1.27981662e-09 -3.82467517e-11 -4.09709569e-10] [ 1.27981662e-09 3.82467517e-11 -4.09709569e-10] [-3.82467517e-11 1.27981662e-09 -4.09709569e-10] [ 3.82467517e-11 -1.27981662e-09 -4.09709569e-10] [ 6.58117342e-10 1.55373515e-09 2.37245062e-09] [-6.58117342e-10 -1.55373515e-09 2.37245062e-09] [-1.55373515e-09 6.58117342e-10 2.37245062e-09] [ 1.55373515e-09 -6.58117342e-10 2.37245062e-09] [-6.58117342e-10 1.55373515e-09 -2.37245062e-09] [ 6.58117342e-10 -1.55373515e-09 -2.37245062e-09] [ 1.55373515e-09 6.58117342e-10 -2.37245062e-09] [-1.55373515e-09 -6.58117342e-10 -2.37245062e-09] [-8.33621749e-10 -8.33621749e-10 1.28157945e-25] [ 8.33621749e-10 8.33621749e-10 -1.28175219e-25] [ 8.33621749e-10 -8.33621749e-10 1.28163703e-25] [-8.33621749e-10 8.33621749e-10 -1.28152186e-25] [-4.59054163e-09 1.10583160e-09 3.44893828e-10] [ 4.59054163e-09 -1.10583160e-09 3.44893828e-10] [-1.10583160e-09 -4.59054163e-09 3.44893828e-10] [ 1.10583160e-09 4.59054163e-09 3.44893828e-10] [ 4.59054163e-09 1.10583160e-09 -3.44893828e-10] [-4.59054163e-09 -1.10583160e-09 -3.44893828e-10] [ 1.10583160e-09 -4.59054163e-09 -3.44893828e-10] [-1.10583160e-09 4.59054163e-09 -3.44893828e-10]] stress = [1.61988487e-10 1.61988487e-10 3.19520230e-10 2.05078346e-25 3.22958034e-32 1.85717658e-47] energy per atom = -3.9594554998683282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0