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