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 18:39:07 -136.529088 1.1521 BFGS: 1 18:39:07 -136.793709 1.0850 BFGS: 2 18:39:07 -137.402047 0.8398 BFGS: 3 18:39:07 -137.810087 0.7214 BFGS: 4 18:39:07 -138.121553 0.7938 BFGS: 5 18:39:07 -138.381560 0.7971 BFGS: 6 18:39:07 -138.617322 0.7112 BFGS: 7 18:39:07 -138.841509 0.5311 BFGS: 8 18:39:07 -138.889545 0.3010 BFGS: 9 18:39:07 -138.919123 0.3313 BFGS: 10 18:39:07 -138.930921 0.3257 BFGS: 11 18:39:07 -138.963327 0.2952 BFGS: 12 18:39:07 -139.011438 0.2674 BFGS: 13 18:39:07 -139.037820 0.2476 BFGS: 14 18:39:07 -139.067497 0.2572 BFGS: 15 18:39:07 -139.103516 0.2669 BFGS: 16 18:39:07 -139.141526 0.2775 BFGS: 17 18:39:07 -139.165838 0.2913 BFGS: 18 18:39:07 -139.201845 0.2929 BFGS: 19 18:39:08 -139.213290 0.2892 BFGS: 20 18:39:08 -139.247546 0.2934 BFGS: 21 18:39:08 -139.280242 0.2952 BFGS: 22 18:39:08 -139.311940 0.2967 BFGS: 23 18:39:08 -139.349888 0.2975 BFGS: 24 18:39:08 -139.380218 0.2979 BFGS: 25 18:39:08 -139.410514 0.2977 BFGS: 26 18:39:08 -139.464754 0.2981 BFGS: 27 18:39:08 -139.495055 0.2963 BFGS: 28 18:39:08 -139.530345 0.2959 BFGS: 29 18:39:08 -139.561024 0.2954 BFGS: 30 18:39:08 -139.592371 0.2940 BFGS: 31 18:39:08 -139.624239 0.2926 BFGS: 32 18:39:08 -139.660421 0.2916 BFGS: 33 18:39:08 -139.693288 0.2901 BFGS: 34 18:39:08 -139.726563 0.2882 BFGS: 35 18:39:09 -139.760072 0.2861 BFGS: 36 18:39:09 -139.803414 0.2843 BFGS: 37 18:39:09 -139.836260 0.2837 BFGS: 38 18:39:09 -139.873517 0.2920 BFGS: 39 18:39:09 -139.910069 0.2963 BFGS: 40 18:39:09 -139.942912 0.3017 BFGS: 41 18:39:09 -139.975329 0.3054 BFGS: 42 18:39:09 -140.010216 0.3087 BFGS: 43 18:39:09 -140.050975 0.3115 BFGS: 44 18:39:09 -140.097929 0.3140 BFGS: 45 18:39:09 -140.127207 0.3147 BFGS: 46 18:39:09 -140.156223 0.3152 BFGS: 47 18:39:09 -140.184637 0.3150 BFGS: 48 18:39:09 -140.212474 0.3145 BFGS: 49 18:39:09 -140.260212 0.3131 BFGS: 50 18:39:10 -140.301365 0.3148 BFGS: 51 18:39:10 -140.350346 0.3152 BFGS: 52 18:39:10 -140.381569 0.3149 BFGS: 53 18:39:10 -140.406564 0.3113 BFGS: 54 18:39:10 -140.431618 0.3095 BFGS: 55 18:39:10 -140.471384 0.3067 BFGS: 56 18:39:10 -140.519586 0.3086 BFGS: 57 18:39:10 -140.559938 0.3081 BFGS: 58 18:39:10 -140.600346 0.3044 BFGS: 59 18:39:10 -140.624474 0.3025 BFGS: 60 18:39:10 -140.648794 0.3000 BFGS: 61 18:39:10 -140.672878 0.2970 BFGS: 62 18:39:10 -140.697464 0.2959 BFGS: 63 18:39:10 -140.721405 0.2975 BFGS: 64 18:39:11 -140.745624 0.2983 BFGS: 65 18:39:11 -140.769484 0.2999 BFGS: 66 18:39:11 -140.793465 0.3002 BFGS: 67 18:39:11 -140.820557 0.3007 BFGS: 68 18:39:11 -140.868198 0.3035 BFGS: 69 18:39:11 -140.926573 0.2995 BFGS: 70 18:39:11 -140.948987 0.3003 BFGS: 71 18:39:11 -140.983176 0.2971 BFGS: 72 18:39:11 -141.006099 0.2960 BFGS: 73 18:39:11 -141.029397 0.2937 BFGS: 74 18:39:11 -141.077328 0.2916 BFGS: 75 18:39:11 -141.118196 0.2880 BFGS: 76 18:39:11 -141.140930 0.2843 BFGS: 77 18:39:12 -141.192081 0.2802 BFGS: 78 18:39:12 -141.240881 0.2769 BFGS: 79 18:39:12 -141.263282 0.2726 BFGS: 80 18:39:12 -141.285813 0.2676 BFGS: 81 18:39:12 -141.337944 0.2594 BFGS: 82 18:39:12 -141.359476 0.2546 BFGS: 83 18:39:12 -141.401721 0.2534 BFGS: 84 18:39:12 -141.422933 0.2466 BFGS: 85 18:39:12 -141.444873 0.2373 BFGS: 86 18:39:12 -141.475448 0.2282 BFGS: 87 18:39:12 -141.504350 0.2183 BFGS: 88 18:39:12 -141.545834 0.2036 BFGS: 89 18:39:12 -141.566842 0.1963 BFGS: 90 18:39:13 -141.607863 0.1944 BFGS: 91 18:39:13 -141.640507 0.1923 BFGS: 92 18:39:13 -141.665427 0.1912 BFGS: 93 18:39:13 -141.683625 0.1876 BFGS: 94 18:39:13 -141.704361 0.1845 BFGS: 95 18:39:13 -141.735574 0.1791 BFGS: 96 18:39:13 -141.774107 0.1733 BFGS: 97 18:39:13 -141.790147 0.1687 BFGS: 98 18:39:13 -141.819825 0.1663 BFGS: 99 18:39:13 -141.838716 0.1687 BFGS: 100 18:39:13 -141.847712 0.1804 BFGS: 101 18:39:14 -141.864559 0.2081 BFGS: 102 18:39:14 -141.869217 0.2211 BFGS: 103 18:39:14 -141.891965 0.2317 BFGS: 104 18:39:14 -141.914082 0.2358 BFGS: 105 18:39:14 -141.936379 0.2393 BFGS: 106 18:39:14 -141.958140 0.2386 BFGS: 107 18:39:14 -141.990037 0.2387 BFGS: 108 18:39:14 -141.991673 0.2340 BFGS: 109 18:39:14 -142.012747 0.2249 BFGS: 110 18:39:14 -142.029529 0.2147 BFGS: 111 18:39:14 -142.034475 0.1959 BFGS: 112 18:39:14 -142.062343 0.2107 BFGS: 113 18:39:15 -142.092174 0.2979 BFGS: 114 18:39:15 -142.118373 0.3477 BFGS: 115 18:39:15 -142.165595 0.3576 BFGS: 116 18:39:15 -142.203958 0.3528 BFGS: 117 18:39:15 -142.227587 0.3440 BFGS: 118 18:39:15 -142.262227 0.3297 BFGS: 119 18:39:15 -142.282601 0.3147 BFGS: 120 18:39:15 -142.302309 0.2970 BFGS: 121 18:39:15 -142.321198 0.2788 BFGS: 122 18:39:15 -142.344534 0.2587 BFGS: 123 18:39:15 -142.389417 0.2385 BFGS: 124 18:39:16 -142.426292 0.2212 BFGS: 125 18:39:16 -142.455309 0.2042 BFGS: 126 18:39:16 -142.470085 0.1809 BFGS: 127 18:39:16 -142.537279 0.1584 BFGS: 128 18:39:16 -142.550126 0.1432 BFGS: 129 18:39:16 -142.562385 0.1407 BFGS: 130 18:39:16 -142.590740 0.1390 BFGS: 131 18:39:16 -142.600536 0.1349 BFGS: 132 18:39:16 -142.609523 0.1307 BFGS: 133 18:39:16 -142.641373 0.1244 BFGS: 134 18:39:16 -142.666407 0.1160 BFGS: 135 18:39:16 -142.680774 0.1045 BFGS: 136 18:39:17 -142.694242 0.0925 BFGS: 137 18:39:17 -142.715529 0.1139 BFGS: 138 18:39:17 -142.721457 0.1371 BFGS: 139 18:39:17 -142.734812 0.1573 BFGS: 140 18:39:17 -142.754956 0.1488 BFGS: 141 18:39:17 -142.746542 0.1339 BFGS: 142 18:39:17 -142.753840 0.1073 BFGS: 143 18:39:17 -142.766466 0.0841 BFGS: 144 18:39:17 -142.759654 0.0739 BFGS: 145 18:39:17 -142.764583 0.0651 BFGS: 146 18:39:17 -142.780193 0.0411 BFGS: 147 18:39:18 -142.781803 0.0372 BFGS: 148 18:39:18 -142.785242 0.0318 BFGS: 149 18:39:18 -142.802424 0.0300 BFGS: 150 18:39:18 -142.803817 0.0604 BFGS: 151 18:39:18 -142.805505 0.0823 BFGS: 152 18:39:18 -142.780697 0.1012 BFGS: 153 18:39:18 -142.780522 0.0854 BFGS: 154 18:39:18 -142.781892 0.0473 BFGS: 155 18:39:18 -142.782779 0.0201 BFGS: 156 18:39:18 -142.782899 0.0179 BFGS: 157 18:39:19 -142.783271 0.0213 BFGS: 158 18:39:19 -142.783505 0.0271 BFGS: 159 18:39:19 -142.783940 0.0318 BFGS: 160 18:39:19 -142.784312 0.0289 BFGS: 161 18:39:19 -142.784679 0.0247 BFGS: 162 18:39:19 -142.784961 0.0190 BFGS: 163 18:39:19 -142.785171 0.0193 BFGS: 164 18:39:19 -142.785303 0.0215 BFGS: 165 18:39:19 -142.785401 0.0227 BFGS: 166 18:39:19 -142.785464 0.0229 BFGS: 167 18:39:19 -142.785524 0.0232 BFGS: 168 18:39:20 -142.785593 0.0240 BFGS: 169 18:39:20 -142.785694 0.0255 BFGS: 170 18:39:20 -142.785875 0.0281 BFGS: 171 18:39:20 -142.786263 0.0352 BFGS: 172 18:39:20 -142.787181 0.0569 BFGS: 173 18:39:20 -142.788292 0.0734 BFGS: 174 18:39:20 -142.789528 0.0850 BFGS: 175 18:39:20 -142.790852 0.0940 BFGS: 176 18:39:20 -142.792239 0.1014 BFGS: 177 18:39:20 -142.793672 0.1078 BFGS: 178 18:39:20 -142.799462 0.1141 BFGS: 179 18:39:21 -142.800897 0.1203 BFGS: 180 18:39:21 -142.802349 0.1264 BFGS: 181 18:39:21 -142.792044 0.1344 BFGS: 182 18:39:21 -142.794276 0.1348 BFGS: 183 18:39:21 -142.825200 0.1341 BFGS: 184 18:39:21 -142.827136 0.1360 BFGS: 185 18:39:21 -142.829193 0.1301 BFGS: 186 18:39:21 -142.831426 0.1211 BFGS: 187 18:39:21 -142.834105 0.1030 BFGS: 188 18:39:21 -142.837372 0.0777 BFGS: 189 18:39:22 -142.839921 0.0710 BFGS: 190 18:39:22 -142.840694 0.1591 BFGS: 191 18:39:22 -142.845510 0.0485 BFGS: 192 18:39:22 -142.848565 0.0267 BFGS: 193 18:39:22 -142.850621 0.0268 BFGS: 194 18:39:22 -142.852412 0.0345 BFGS: 195 18:39:22 -142.854081 0.0437 BFGS: 196 18:39:22 -142.855704 0.0527 BFGS: 197 18:39:22 -142.857317 0.0606 BFGS: 198 18:39:22 -142.858935 0.0676 BFGS: 199 18:39:22 -142.853305 0.0728 BFGS: 200 18:39:23 -142.855151 0.0788 BFGS: 201 18:39:23 -142.856994 0.0827 BFGS: 202 18:39:23 -142.852283 0.0865 BFGS: 203 18:39:23 -142.854260 0.0904 BFGS: 204 18:39:23 -142.856243 0.0940 BFGS: 205 18:39:23 -142.858233 0.0973 BFGS: 206 18:39:23 -142.860232 0.1005 BFGS: 207 18:39:23 -142.850054 0.1026 BFGS: 208 18:39:23 -142.852057 0.1050 BFGS: 209 18:39:23 -142.858901 0.1067 BFGS: 210 18:39:24 -142.860910 0.1106 BFGS: 211 18:39:24 -142.862937 0.1138 BFGS: 212 18:39:24 -142.864978 0.1167 BFGS: 213 18:39:24 -142.867029 0.1193 BFGS: 214 18:39:24 -142.869088 0.1218 BFGS: 215 18:39:24 -142.875499 0.1243 BFGS: 216 18:39:24 -142.864597 0.1267 BFGS: 217 18:39:24 -142.867130 0.1268 BFGS: 218 18:39:24 -142.858223 0.1271 BFGS: 219 18:39:25 -142.861018 0.1281 BFGS: 220 18:39:25 -142.859815 0.1312 BFGS: 221 18:39:25 -142.862534 0.1315 BFGS: 222 18:39:25 -142.865214 0.1329 BFGS: 223 18:39:25 -142.867841 0.1344 BFGS: 224 18:39:25 -142.870477 0.1361 BFGS: 225 18:39:25 -142.873095 0.1379 BFGS: 226 18:39:25 -142.895503 0.1382 BFGS: 227 18:39:25 -142.898503 0.1385 BFGS: 228 18:39:25 -142.901467 0.1409 BFGS: 229 18:39:25 -142.904400 0.1432 BFGS: 230 18:39:26 -142.907311 0.1454 BFGS: 231 18:39:26 -142.910202 0.1475 BFGS: 232 18:39:26 -142.913076 0.1496 BFGS: 233 18:39:26 -142.915935 0.1517 BFGS: 234 18:39:26 -142.918781 0.1537 BFGS: 235 18:39:26 -142.921615 0.1557 BFGS: 236 18:39:26 -142.924440 0.1577 BFGS: 237 18:39:26 -142.930809 0.1606 BFGS: 238 18:39:26 -142.933639 0.1633 BFGS: 239 18:39:26 -142.954753 0.1643 BFGS: 240 18:39:26 -142.945513 0.1606 BFGS: 241 18:39:27 -142.948777 0.1591 BFGS: 242 18:39:27 -142.953920 0.1617 BFGS: 243 18:39:27 -142.959335 0.1641 BFGS: 244 18:39:27 -142.962527 0.1673 BFGS: 245 18:39:27 -142.965716 0.1698 BFGS: 246 18:39:27 -142.968907 0.1721 BFGS: 247 18:39:27 -142.972104 0.1741 BFGS: 248 18:39:27 -142.975274 0.1753 BFGS: 249 18:39:27 -142.990336 0.1798 BFGS: 250 18:39:27 -142.993547 0.1831 BFGS: 251 18:39:28 -142.996782 0.1841 BFGS: 252 18:39:28 -143.000051 0.1850 BFGS: 253 18:39:28 -142.988131 0.1878 BFGS: 254 18:39:28 -142.991397 0.1884 BFGS: 255 18:39:28 -142.994725 0.1884 BFGS: 256 18:39:28 -143.023333 0.1892 BFGS: 257 18:39:28 -143.027847 0.1989 BFGS: 258 18:39:28 -143.034948 0.1993 BFGS: 259 18:39:28 -143.036453 0.1995 BFGS: 260 18:39:28 -143.040258 0.1985 BFGS: 261 18:39:29 -143.054760 0.1968 BFGS: 262 18:39:29 -143.058707 0.1942 BFGS: 263 18:39:29 -143.062642 0.1953 BFGS: 264 18:39:29 -143.066556 0.1954 BFGS: 265 18:39:29 -143.070463 0.1954 BFGS: 266 18:39:29 -143.074368 0.1953 BFGS: 267 18:39:29 -143.078275 0.1950 BFGS: 268 18:39:29 -143.082185 0.1946 BFGS: 269 18:39:29 -143.086107 0.1942 BFGS: 270 18:39:29 -143.090042 0.1936 BFGS: 271 18:39:30 -143.093993 0.1929 BFGS: 272 18:39:30 -143.097962 0.1921 BFGS: 273 18:39:30 -143.101954 0.1912 BFGS: 274 18:39:30 -143.105970 0.1902 BFGS: 275 18:39:30 -143.110015 0.1906 BFGS: 276 18:39:30 -143.116944 0.1909 BFGS: 277 18:39:30 -143.124008 0.1921 BFGS: 278 18:39:30 -143.128131 0.1926 BFGS: 279 18:39:30 -143.132317 0.1926 BFGS: 280 18:39:30 -143.119960 0.1891 BFGS: 281 18:39:31 -143.124192 0.1893 BFGS: 282 18:39:31 -143.152824 0.1895 BFGS: 283 18:39:31 -143.157894 0.1939 BFGS: 284 18:39:31 -143.162513 0.1879 BFGS: 285 18:39:31 -143.191579 0.1884 BFGS: 286 18:39:31 -143.196176 0.1867 BFGS: 287 18:39:31 -143.190786 0.1867 BFGS: 288 18:39:31 -143.195450 0.1849 BFGS: 289 18:39:31 -143.200148 0.1865 BFGS: 290 18:39:31 -143.228019 0.1837 BFGS: 291 18:39:32 -143.232763 0.1833 BFGS: 292 18:39:32 -143.237551 0.1863 BFGS: 293 18:39:32 -143.242430 0.1884 BFGS: 294 18:39:32 -143.257797 0.1892 BFGS: 295 18:39:32 -143.249148 0.1968 BFGS: 296 18:39:32 -143.254334 0.1994 BFGS: 297 18:39:32 -143.259720 0.1971 BFGS: 298 18:39:32 -143.265288 0.1959 BFGS: 299 18:39:32 -143.271100 0.1943 BFGS: 300 18:39:33 -143.277198 0.1926 BFGS: 301 18:39:33 -143.273054 0.1921 BFGS: 302 18:39:33 -143.279464 0.1896 BFGS: 303 18:39:33 -143.264584 0.1822 BFGS: 304 18:39:33 -143.271788 0.1860 BFGS: 305 18:39:33 -143.279974 0.1803 BFGS: 306 18:39:33 -143.294291 0.1764 BFGS: 307 18:39:33 -143.304324 0.1749 BFGS: 308 18:39:33 -143.346250 0.1639 BFGS: 309 18:39:33 -143.356931 0.1661 BFGS: 310 18:39:34 -143.400715 0.1554 BFGS: 311 18:39:34 -143.411989 0.1547 BFGS: 312 18:39:34 -143.413327 0.1422 BFGS: 313 18:39:34 -143.436051 0.1411 BFGS: 314 18:39:34 -143.476823 0.1269 BFGS: 315 18:39:34 -143.486000 0.1366 BFGS: 316 18:39:34 -143.508384 0.1106 BFGS: 317 18:39:34 -143.529159 0.1143 BFGS: 318 18:39:34 -143.553567 0.0820 BFGS: 319 18:39:35 -143.579963 0.0973 BFGS: 320 18:39:35 -143.598355 0.1061 BFGS: 321 18:39:35 -143.587117 0.1113 BFGS: 322 18:39:35 -143.572400 0.1168 BFGS: 323 18:39:35 -143.579745 0.1133 BFGS: 324 18:39:35 -143.586066 0.1127 BFGS: 325 18:39:35 -143.576556 0.0954 BFGS: 326 18:39:35 -143.551864 0.0823 BFGS: 327 18:39:35 -143.556237 0.0680 BFGS: 328 18:39:36 -143.560277 0.0665 BFGS: 329 18:39:36 -143.563896 0.0428 BFGS: 330 18:39:36 -143.565905 0.0592 BFGS: 331 18:39:36 -143.569789 0.0200 BFGS: 332 18:39:36 -143.570547 0.0132 BFGS: 333 18:39:36 -143.586249 0.0114 BFGS: 334 18:39:36 -143.577132 0.0806 BFGS: 335 18:39:36 -143.586877 0.0235 BFGS: 336 18:39:37 -143.587044 0.0202 BFGS: 337 18:39:37 -143.587484 0.0128 BFGS: 338 18:39:37 -143.587549 0.0118 BFGS: 339 18:39:37 -143.587640 0.0096 BFGS: 340 18:39:37 -143.587693 0.0101 BFGS: 341 18:39:37 -143.585161 0.0123 BFGS: 342 18:39:37 -143.585228 0.0153 BFGS: 343 18:39:37 -143.585291 0.0123 BFGS: 344 18:39:37 -143.585327 0.0109 BFGS: 345 18:39:38 -143.585340 0.0104 BFGS: 346 18:39:38 -143.585345 0.0110 BFGS: 347 18:39:38 -143.585357 0.0103 BFGS: 348 18:39:38 -143.585402 0.0118 BFGS: 349 18:39:38 -143.585409 0.0126 BFGS: 350 18:39:38 -143.585426 0.0142 BFGS: 351 18:39:38 -143.585435 0.0143 BFGS: 352 18:39:38 -143.585444 0.0139 BFGS: 353 18:39:38 -143.585446 0.0137 BFGS: 354 18:39:39 -143.585447 0.0136 BFGS: 355 18:39:39 -143.585447 0.0136 BFGS: 356 18:39:39 -143.585447 0.0137 BFGS: 357 18:39:39 -143.585447 0.0140 BFGS: 358 18:39:39 -143.585451 0.0144 BFGS: 359 18:39:39 -143.585465 0.0148 BFGS: 360 18:39:39 -143.585505 0.0170 BFGS: 361 18:39:39 -143.585593 0.0200 BFGS: 362 18:39:39 -143.585736 0.0178 BFGS: 363 18:39:40 -143.585873 0.0090 BFGS: 364 18:39:40 -143.585927 0.0031 BFGS: 365 18:39:40 -143.585940 0.0036 BFGS: 366 18:39:40 -143.585943 0.0035 BFGS: 367 18:39:40 -143.585944 0.0034 BFGS: 368 18:39:40 -143.585944 0.0034 BFGS: 369 18:39:40 -143.585945 0.0033 BFGS: 370 18:39:40 -143.585945 0.0032 BFGS: 371 18:39:40 -143.585947 0.0030 BFGS: 372 18:39:41 -143.585949 0.0040 BFGS: 373 18:39:41 -143.585957 0.0053 BFGS: 374 18:39:41 -143.585969 0.0058 BFGS: 375 18:39:41 -143.585984 0.0042 BFGS: 376 18:39:41 -143.585992 0.0015 BFGS: 377 18:39:41 -143.585994 0.0002 BFGS: 378 18:39:41 -143.585994 0.0000 BFGS: 379 18:39:41 -143.585994 0.0000 BFGS: 380 18:39:41 -143.585994 0.0000 BFGS: 381 18:39:42 -143.585994 0.0000 BFGS: 382 18:39:42 -143.585994 0.0000 BFGS: 383 18:39:42 -143.585994 0.0000 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