element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B4C_mP32_14_3e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8269', '0.37581957', '0.93716331', '152.7221', '0.48773357', '0.12943675', '0.30807686', '0.27492433', '0.42737562', '0.21588563', '0.12717954', '0.48957951', '0.80085366', '0.28168549', '0.67776853', '0.022341406', '0.33073697', '0.099208591', '0.19704195', '0.27714843', '0.63041227', '0.23165785', '0.95103879', '0.85850568', '0.82805871', '0.21231016', '0.81083452', '0.06613482'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O', 'O', 'O', 'P'] representative atom coordinates = [[0.51226643 0.12943675 0.17965671] [0.72507567 0.42737562 0.0590387 ] [0.87282046 0.48957951 0.32632588] [0.71831451 0.67776853 0.25934408] [0.66926303 0.09920859 0.13369502] [0.72285157 0.63041227 0.04549058] [0.04896121 0.85850568 0.12298008] [0.78768984 0.81083452 0.14617534]] spacegroup = 14 cell = [[5.9113, 0, 0], [0, 4.8206, 0], [1.2616589999951, 0, 11.954507659361]] ========================================= Step Time Energy fmax BFGS: 0 12:14:22 -128.665254 5.431466 BFGS: 1 12:14:23 -131.644803 3.853947 BFGS: 2 12:14:24 -133.825087 2.807024 BFGS: 3 12:14:25 -135.352686 1.896929 BFGS: 4 12:14:26 -136.120406 1.220398 BFGS: 5 12:14:27 -136.403631 0.857845 BFGS: 6 12:14:29 -136.577120 0.597302 BFGS: 7 12:14:29 -136.676059 0.541002 BFGS: 8 12:14:31 -136.816058 0.475588 BFGS: 9 12:14:32 -136.898013 0.354186 BFGS: 10 12:14:33 -136.948876 0.378867 BFGS: 11 12:14:34 -136.985273 0.359784 BFGS: 12 12:14:35 -137.021559 0.302801 BFGS: 13 12:14:36 -137.045811 0.275038 BFGS: 14 12:14:38 -137.061124 0.248829 BFGS: 15 12:14:38 -137.077935 0.259694 BFGS: 16 12:14:39 -137.105559 0.319997 BFGS: 17 12:14:39 -137.140628 0.376958 BFGS: 18 12:14:40 -137.172885 0.415629 BFGS: 19 12:14:41 -137.206177 0.424925 BFGS: 20 12:14:42 -137.238354 0.406159 BFGS: 21 12:14:43 -137.268848 0.365291 BFGS: 22 12:14:44 -137.296706 0.348735 BFGS: 23 12:14:45 -137.321841 0.350414 BFGS: 24 12:14:45 -137.344533 0.349250 BFGS: 25 12:14:46 -137.367245 0.347017 BFGS: 26 12:14:47 -137.389244 0.344317 BFGS: 27 12:14:48 -137.410870 0.341266 BFGS: 28 12:14:48 -137.433710 0.337987 BFGS: 29 12:14:49 -137.457465 0.335293 BFGS: 30 12:14:50 -137.481670 0.332251 BFGS: 31 12:14:50 -137.506023 0.329728 BFGS: 32 12:14:50 -137.530348 0.326507 BFGS: 33 12:14:51 -137.555191 0.324203 BFGS: 34 12:14:51 -137.580104 0.321097 BFGS: 35 12:14:51 -137.605047 0.319263 BFGS: 36 12:14:52 -137.630164 0.321545 BFGS: 37 12:14:53 -137.656097 0.327364 BFGS: 38 12:14:54 -137.681450 0.329510 BFGS: 39 12:14:55 -137.705914 0.335556 BFGS: 40 12:14:57 -137.731648 0.335046 BFGS: 41 12:14:57 -137.755624 0.342589 BFGS: 42 12:14:58 -137.781972 0.340192 BFGS: 43 12:14:59 -137.805694 0.346872 BFGS: 44 12:14:59 -137.831644 0.345818 BFGS: 45 12:15:00 -137.855542 0.349722 BFGS: 46 12:15:01 -137.880422 0.349819 BFGS: 47 12:15:01 -137.904202 0.352094 BFGS: 48 12:15:02 -137.928429 0.352348 BFGS: 49 12:15:03 -137.951735 0.353514 BFGS: 50 12:15:04 -137.976485 0.349748 BFGS: 51 12:15:05 -137.999604 0.352350 BFGS: 52 12:15:06 -138.023835 0.350721 BFGS: 53 12:15:07 -138.046589 0.351362 BFGS: 54 12:15:07 -138.070353 0.350115 BFGS: 55 12:15:07 -138.092600 0.349422 BFGS: 56 12:15:08 -138.114747 0.348053 BFGS: 57 12:15:08 -138.137396 0.346798 BFGS: 58 12:15:09 -138.159657 0.345081 BFGS: 59 12:15:11 -138.181544 0.343332 BFGS: 60 12:15:11 -138.203004 0.341007 BFGS: 61 12:15:13 -138.224596 0.338775 BFGS: 62 12:15:13 -138.246207 0.336066 BFGS: 63 12:15:14 -138.268033 0.334415 BFGS: 64 12:15:16 -138.289567 0.336530 BFGS: 65 12:15:17 -138.312160 0.338538 BFGS: 66 12:15:19 -138.333761 0.339758 BFGS: 67 12:15:21 -138.355482 0.340684 BFGS: 68 12:15:23 -138.377380 0.341206 BFGS: 69 12:15:26 -138.399432 0.340822 BFGS: 70 12:15:29 -138.421317 0.340050 BFGS: 71 12:15:29 -138.443598 0.338576 BFGS: 72 12:15:30 -138.466703 0.336487 BFGS: 73 12:15:30 -138.488667 0.333976 BFGS: 74 12:15:31 -138.511131 0.330466 BFGS: 75 12:15:32 -138.533059 0.326469 BFGS: 76 12:15:32 -138.554971 0.321615 BFGS: 77 12:15:33 -138.580516 0.316663 BFGS: 78 12:15:34 -138.602947 0.309339 BFGS: 79 12:15:35 -138.625652 0.303072 BFGS: 80 12:15:36 -138.648735 0.295827 BFGS: 81 12:15:37 -138.671342 0.286737 BFGS: 82 12:15:37 -138.693298 0.276698 BFGS: 83 12:15:38 -138.715163 0.265423 BFGS: 84 12:15:39 -138.736812 0.253035 BFGS: 85 12:15:40 -138.758375 0.238907 BFGS: 86 12:15:40 -138.779647 0.223687 BFGS: 87 12:15:41 -138.799757 0.207807 BFGS: 88 12:15:43 -138.819886 0.204231 BFGS: 89 12:15:44 -138.839276 0.200744 BFGS: 90 12:15:44 -138.858384 0.196714 BFGS: 91 12:15:46 -138.877339 0.192292 BFGS: 92 12:15:46 -138.894545 0.187185 BFGS: 93 12:15:47 -138.911164 0.180658 BFGS: 94 12:15:49 -138.927221 0.185224 BFGS: 95 12:15:50 -138.942723 0.192631 BFGS: 96 12:15:51 -138.957925 0.185017 BFGS: 97 12:15:52 -138.975066 0.153240 BFGS: 98 12:15:53 -138.987111 0.142018 BFGS: 99 12:15:54 -138.995779 0.158239 BFGS: 100 12:15:56 -139.001483 0.163823 BFGS: 101 12:15:57 -139.010475 0.168590 BFGS: 102 12:15:58 -139.024439 0.166050 BFGS: 103 12:15:59 -139.034984 0.162013 BFGS: 104 12:15:59 -139.045032 0.155869 BFGS: 105 12:16:00 -139.054010 0.150030 BFGS: 106 12:16:01 -139.062709 0.143041 BFGS: 107 12:16:01 -139.071981 0.138437 BFGS: 108 12:16:02 -139.080882 0.132916 BFGS: 109 12:16:03 -139.088967 0.124946 BFGS: 110 12:16:04 -139.095992 0.127634 BFGS: 111 12:16:05 -139.104131 0.126905 BFGS: 112 12:16:06 -139.110917 0.128392 BFGS: 113 12:16:07 -139.118102 0.126686 BFGS: 114 12:16:08 -139.125181 0.131402 BFGS: 115 12:16:09 -139.133121 0.131730 BFGS: 116 12:16:10 -139.140793 0.134309 BFGS: 117 12:16:11 -139.148869 0.130826 BFGS: 118 12:16:11 -139.157198 0.130216 BFGS: 119 12:16:12 -139.164662 0.123407 BFGS: 120 12:16:13 -139.173139 0.121552 BFGS: 121 12:16:13 -139.180727 0.114202 BFGS: 122 12:16:14 -139.186706 0.124740 BFGS: 123 12:16:15 -139.193466 0.123967 BFGS: 124 12:16:16 -139.201185 0.132562 BFGS: 125 12:16:16 -139.212585 0.133509 BFGS: 126 12:16:17 -139.226006 0.134818 BFGS: 127 12:16:18 -139.235436 0.151544 BFGS: 128 12:16:18 -139.242826 0.157014 BFGS: 129 12:16:19 -139.249192 0.155418 BFGS: 130 12:16:19 -139.256183 0.149493 BFGS: 131 12:16:20 -139.262267 0.138657 BFGS: 132 12:16:21 -139.267347 0.125821 BFGS: 133 12:16:21 -139.272207 0.110232 BFGS: 134 12:16:22 -139.276104 0.093159 BFGS: 135 12:16:24 -139.279243 0.092891 BFGS: 136 12:16:24 -139.281858 0.097191 BFGS: 137 12:16:25 -139.284957 0.101104 BFGS: 138 12:16:26 -139.286999 0.105065 BFGS: 139 12:16:27 -139.289737 0.103641 BFGS: 140 12:16:28 -139.292168 0.104415 BFGS: 141 12:16:30 -139.295854 0.109527 BFGS: 142 12:16:32 -139.300061 0.113468 BFGS: 143 12:16:35 -139.304716 0.106915 BFGS: 144 12:16:38 -139.307796 0.090401 BFGS: 145 12:16:40 -139.309640 0.080598 BFGS: 146 12:16:42 -139.312020 0.100889 BFGS: 147 12:16:45 -139.320585 0.185449 BFGS: 148 12:16:48 -139.328021 0.209807 BFGS: 149 12:16:50 -139.334281 0.201471 BFGS: 150 12:16:51 -139.339547 0.184794 BFGS: 151 12:16:52 -139.345094 0.165078 BFGS: 152 12:16:53 -139.350927 0.144018 BFGS: 153 12:16:55 -139.355878 0.121857 BFGS: 154 12:16:56 -139.360387 0.099514 BFGS: 155 12:16:58 -139.364121 0.085391 BFGS: 156 12:16:59 -139.367457 0.085237 BFGS: 157 12:17:00 -139.370263 0.088382 BFGS: 158 12:17:01 -139.373147 0.091118 BFGS: 159 12:17:01 -139.374860 0.092530 BFGS: 160 12:17:02 -139.377770 0.090701 BFGS: 161 12:17:03 -139.380879 0.090545 BFGS: 162 12:17:03 -139.384441 0.085315 BFGS: 163 12:17:04 -139.387209 0.093528 BFGS: 164 12:17:04 -139.391699 0.107573 BFGS: 165 12:17:05 -139.397040 0.115842 BFGS: 166 12:17:05 -139.402043 0.130332 BFGS: 167 12:17:06 -139.407351 0.141447 BFGS: 168 12:17:06 -139.413383 0.144720 BFGS: 169 12:17:07 -139.419876 0.158639 BFGS: 170 12:17:07 -139.426856 0.152911 BFGS: 171 12:17:08 -139.433859 0.164930 BFGS: 172 12:17:09 -139.440278 0.162077 BFGS: 173 12:17:09 -139.448128 0.162266 BFGS: 174 12:17:10 -139.457178 0.162744 BFGS: 175 12:17:10 -139.466169 0.163029 BFGS: 176 12:17:11 -139.474540 0.163554 BFGS: 177 12:17:12 -139.482249 0.160171 BFGS: 178 12:17:13 -139.491330 0.158195 BFGS: 179 12:17:13 -139.501576 0.149503 BFGS: 180 12:17:14 -139.511686 0.146584 BFGS: 181 12:17:14 -139.521622 0.149442 BFGS: 182 12:17:15 -139.533501 0.154238 BFGS: 183 12:17:16 -139.543942 0.157008 BFGS: 184 12:17:18 -139.558880 0.167588 BFGS: 185 12:17:19 -139.569231 0.162771 BFGS: 186 12:17:21 -139.580378 0.164490 BFGS: 187 12:17:22 -139.591840 0.162942 BFGS: 188 12:17:23 -139.601489 0.160925 BFGS: 189 12:17:25 -139.612043 0.159328 BFGS: 190 12:17:26 -139.621930 0.159299 BFGS: 191 12:17:27 -139.634308 0.167391 BFGS: 192 12:17:29 -139.646212 0.150973 BFGS: 193 12:17:30 -139.656671 0.164303 BFGS: 194 12:17:31 -139.664199 0.157768 BFGS: 195 12:17:33 -139.674412 0.168953 BFGS: 196 12:17:34 -139.686364 0.164629 BFGS: 197 12:17:36 -139.704610 0.160048 BFGS: 198 12:17:37 -139.716596 0.151810 BFGS: 199 12:17:38 -139.726206 0.145600 BFGS: 200 12:17:39 -139.735348 0.142476 BFGS: 201 12:17:40 -139.743894 0.134476 BFGS: 202 12:17:41 -139.751356 0.137969 BFGS: 203 12:17:41 -139.760854 0.128411 BFGS: 204 12:17:42 -139.768476 0.130827 BFGS: 205 12:17:43 -139.775575 0.135399 BFGS: 206 12:17:44 -139.781852 0.137600 BFGS: 207 12:17:44 -139.787513 0.139516 BFGS: 208 12:17:45 -139.792988 0.142231 BFGS: 209 12:17:46 -139.799475 0.144182 BFGS: 210 12:17:47 -139.805260 0.147516 BFGS: 211 12:17:47 -139.810196 0.150882 BFGS: 212 12:17:48 -139.815605 0.154044 BFGS: 213 12:17:48 -139.821014 0.156884 BFGS: 214 12:17:49 -139.825865 0.159846 BFGS: 215 12:17:49 -139.830793 0.162343 BFGS: 216 12:17:49 -139.835801 0.164835 BFGS: 217 12:17:50 -139.842126 0.166895 BFGS: 218 12:17:50 -139.846354 0.169107 BFGS: 219 12:17:51 -139.851818 0.170603 BFGS: 220 12:17:51 -139.857850 0.172332 BFGS: 221 12:17:52 -139.863683 0.173259 BFGS: 222 12:17:53 -139.869700 0.174623 BFGS: 223 12:17:53 -139.876390 0.172914 BFGS: 224 12:17:53 -139.883001 0.173160 BFGS: 225 12:17:54 -139.889537 0.175070 BFGS: 226 12:17:54 -139.897457 0.175064 BFGS: 227 12:17:55 -139.904384 0.175834 BFGS: 228 12:17:55 -139.912423 0.175333 BFGS: 229 12:17:55 -139.919887 0.175178 BFGS: 230 12:17:56 -139.927694 0.174152 BFGS: 231 12:17:57 -139.936027 0.173405 BFGS: 232 12:17:58 -139.944320 0.171673 BFGS: 233 12:17:59 -139.952994 0.169986 BFGS: 234 12:18:01 -139.961814 0.167822 BFGS: 235 12:18:01 -139.971160 0.165297 BFGS: 236 12:18:02 -139.980814 0.162441 BFGS: 237 12:18:03 -139.990380 0.159215 BFGS: 238 12:18:03 -140.000606 0.155582 BFGS: 239 12:18:03 -140.010839 0.151243 BFGS: 240 12:18:04 -140.021950 0.152134 BFGS: 241 12:18:04 -140.032603 0.156467 BFGS: 242 12:18:05 -140.043524 0.159846 BFGS: 243 12:18:05 -140.054136 0.162889 BFGS: 244 12:18:06 -140.063695 0.165472 BFGS: 245 12:18:07 -140.075313 0.160798 BFGS: 246 12:18:08 -140.087737 0.166839 BFGS: 247 12:18:08 -140.099189 0.160819 BFGS: 248 12:18:10 -140.110820 0.158733 BFGS: 249 12:18:10 -140.121685 0.147026 BFGS: 250 12:18:11 -140.130319 0.136171 BFGS: 251 12:18:11 -140.138006 0.105762 BFGS: 252 12:18:12 -140.141882 0.090870 BFGS: 253 12:18:13 -140.146100 0.086600 BFGS: 254 12:18:13 -140.147751 0.087285 BFGS: 255 12:18:14 -140.149737 0.088615 BFGS: 256 12:18:15 -140.153552 0.087495 BFGS: 257 12:18:15 -140.156120 0.086823 BFGS: 258 12:18:16 -140.158761 0.086805 BFGS: 259 12:18:17 -140.162512 0.087458 BFGS: 260 12:18:18 -140.167009 0.089378 BFGS: 261 12:18:18 -140.173428 0.090034 BFGS: 262 12:18:19 -140.178658 0.088786 BFGS: 263 12:18:19 -140.182241 0.088612 BFGS: 264 12:18:21 -140.185425 0.087093 BFGS: 265 12:18:22 -140.189775 0.085632 BFGS: 266 12:18:22 -140.193944 0.085890 BFGS: 267 12:18:22 -140.197727 0.086061 BFGS: 268 12:18:22 -140.201127 0.085166 BFGS: 269 12:18:22 -140.203564 0.082593 BFGS: 270 12:18:22 -140.207836 0.078503 BFGS: 271 12:18:23 -140.211265 0.075691 BFGS: 272 12:18:24 -140.212705 0.067866 BFGS: 273 12:18:24 -140.215407 0.064543 BFGS: 274 12:18:24 -140.218035 0.065009 BFGS: 275 12:18:25 -140.220642 0.062636 BFGS: 276 12:18:25 -140.222511 0.063442 BFGS: 277 12:18:25 -140.224812 0.060685 BFGS: 278 12:18:25 -140.227732 0.058488 BFGS: 279 12:18:25 -140.228470 0.058581 BFGS: 280 12:18:25 -140.230133 0.055245 BFGS: 281 12:18:26 -140.231991 0.051689 BFGS: 282 12:18:26 -140.233243 0.035545 BFGS: 283 12:18:26 -140.235651 0.037379 BFGS: 284 12:18:27 -140.236072 0.038022 BFGS: 285 12:18:28 -140.237688 0.041237 BFGS: 286 12:18:28 -140.238081 0.034928 BFGS: 287 12:18:29 -140.238595 0.031261 BFGS: 288 12:18:30 -140.240158 0.032742 BFGS: 289 12:18:30 -140.242016 0.047185 BFGS: 290 12:18:31 -140.242590 0.035008 BFGS: 291 12:18:32 -140.242906 0.028847 BFGS: 292 12:18:32 -140.243373 0.037607 BFGS: 293 12:18:32 -140.243876 0.041144 BFGS: 294 12:18:33 -140.243320 0.055297 BFGS: 295 12:18:33 -140.242367 0.056696 BFGS: 296 12:18:33 -140.243074 0.046619 BFGS: 297 12:18:33 -140.243786 0.036418 BFGS: 298 12:18:34 -140.243427 0.036289 BFGS: 299 12:18:34 -140.243886 0.028662 BFGS: 300 12:18:35 -140.244378 0.025699 BFGS: 301 12:18:36 -140.245727 0.028165 BFGS: 302 12:18:36 -140.246084 0.027563 BFGS: 303 12:18:37 -140.246390 0.025826 BFGS: 304 12:18:38 -140.246853 0.026052 BFGS: 305 12:18:39 -140.246386 0.027266 BFGS: 306 12:18:41 -140.247071 0.033476 BFGS: 307 12:18:42 -140.248772 0.028088 BFGS: 308 12:18:44 -140.250104 0.019571 BFGS: 309 12:18:44 -140.250214 0.013784 BFGS: 310 12:18:46 -140.250283 0.012467 BFGS: 311 12:18:47 -140.250339 0.010869 BFGS: 312 12:18:48 -140.250393 0.008433 BFGS: 313 12:18:49 -140.249416 0.011011 BFGS: 314 12:18:50 -140.249477 0.014952 BFGS: 315 12:18:52 -140.249556 0.016130 BFGS: 316 12:18:53 -140.250718 0.015502 BFGS: 317 12:18:54 -140.250858 0.011463 BFGS: 318 12:18:55 -140.250978 0.010590 BFGS: 319 12:18:56 -140.251049 0.008766 BFGS: 320 12:18:56 -140.251075 0.005653 BFGS: 321 12:18:57 -140.251094 0.002945 BFGS: 322 12:18:58 -140.251111 0.001147 BFGS: 323 12:18:59 -140.251120 0.000737 BFGS: 324 12:19:00 -140.251122 0.000425 BFGS: 325 12:19:02 -140.251122 0.000409 BFGS: 326 12:19:03 -140.251121 0.000242 BFGS: 327 12:19:05 -140.251120 0.000097 BFGS: 328 12:19:06 -140.251121 0.000029 BFGS: 329 12:19:08 -140.251121 0.000012 BFGS: 330 12:19:09 -140.251121 0.000005 BFGS: 331 12:19:11 -140.251121 0.000001 BFGS: 332 12:19:11 -140.251121 0.000000 BFGS: 333 12:19:11 -140.251121 0.000000 BFGS: 334 12:19:12 -140.251121 0.000000 BFGS: 335 12:19:13 -140.251121 0.000000 BFGS: 336 12:19:14 -140.251121 0.000000 BFGS: 337 12:19:14 -140.251121 0.000000 BFGS: 338 12:19:14 -140.251121 0.000000 BFGS: 339 12:19:15 -140.251121 0.000000 BFGS: 340 12:19:15 -140.251121 0.000000 BFGS: 341 12:19:15 -140.251121 0.000000 BFGS: 342 12:19:16 -140.251121 0.000000 BFGS: 343 12:19:16 -140.251121 0.000000 BFGS: 344 12:19:17 -140.251121 0.000000 BFGS: 345 12:19:17 -140.251121 0.000000 BFGS: 346 12:19:18 -140.251121 0.000000 BFGS: 347 12:19:19 -140.251121 0.000000 BFGS: 348 12:19:20 -140.251121 0.000000 BFGS: 349 12:19:20 -140.251121 0.000000 BFGS: 350 12:19:20 -140.251121 0.000000 BFGS: 351 12:19:21 -140.251121 0.000000 BFGS: 352 12:19:21 -140.251121 0.000000 BFGS: 353 12:19:21 -140.251121 0.000000 BFGS: 354 12:19:23 -140.251121 0.000000 BFGS: 355 12:19:24 -140.251121 0.000000 BFGS: 356 12:19:25 -140.251121 0.000000 BFGS: 357 12:19:27 -140.251121 0.000000 BFGS: 358 12:19:28 -140.251121 0.000000 BFGS: 359 12:19:30 -140.251121 0.000000 BFGS: 360 12:19:30 -140.251121 0.000000 Minimization converged after 360 steps. Maximum force component: 6.636819149340493e-09 eV/Angstrom Maximum stress component: 1.516988625476139e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P'] basis = [[0.57613963 0.20303854 0.15582191] [0.42386037 0.70303854 0.34417809] [0.42386037 0.79696146 0.84417809] [0.57613963 0.29696146 0.65582191] [0.76484313 0.42487335 0.97052649] [0.23515687 0.92487335 0.52947351] [0.23515687 0.57512665 0.02947351] [0.76484313 0.07512665 0.47052649] [0.83792909 0.53794234 0.30950447] [0.16207091 0.03794234 0.19049553] [0.16207091 0.46205766 0.69049553] [0.83792909 0.96205766 0.80950447] [0.60815414 0.66210255 0.21528822] [0.39184586 0.16210255 0.28471178] [0.39184586 0.33789745 0.78471178] [0.60815414 0.83789745 0.71528822] [0.67972212 0.15448656 0.06200148] [0.32027788 0.65448656 0.43799852] [0.32027788 0.84551344 0.93799852] [0.67972212 0.34551344 0.56200148] [0.79556249 0.61810113 0.94044304] [0.20443751 0.11810113 0.55955696] [0.20443751 0.38189887 0.05955696] [0.79556249 0.88189887 0.44044304] [0.09795113 0.83308808 0.18952309] [0.90204887 0.33308808 0.31047691] [0.90204887 0.16691192 0.81047691] [0.09795113 0.66691192 0.68952309] [0.78819639 0.81604213 0.10228399] [0.21180361 0.31604213 0.39771601] [0.21180361 0.18395787 0.89771601] [0.78819639 0.68395787 0.60228399]] cellpar = Cell([[5.170135434838359, 2.0685460338118623e-18, -0.46857286306624124], [4.612356118242179e-18, 4.906483444012799, -2.0665253250634468e-17], [0.18627681912734081, -4.649384008449959e-17, 9.025851385388592]]) forces = [[ 1.83716894e-09 -5.29664948e-11 -1.78984335e-09] [-1.83716894e-09 -5.29664948e-11 1.78984335e-09] [-1.83716894e-09 5.29664948e-11 1.78984335e-09] [ 1.83716894e-09 5.29664948e-11 -1.78984335e-09] [-1.01094991e-09 -3.96062763e-09 1.49689609e-09] [ 1.01094991e-09 -3.96062763e-09 -1.49689609e-09] [ 1.01094991e-09 3.96062763e-09 -1.49689609e-09] [-1.01094991e-09 3.96062763e-09 1.49689609e-09] [ 1.92368985e-09 -6.46268485e-09 -2.05886155e-10] [-1.92368985e-09 -6.46268485e-09 2.05886155e-10] [-1.92368985e-09 6.46268485e-09 2.05886155e-10] [ 1.92368985e-09 6.46268485e-09 -2.05886155e-10] [ 2.90240461e-09 2.50956664e-10 -2.14639129e-09] [-2.90240461e-09 2.50956664e-10 2.14639129e-09] [-2.90240461e-09 -2.50956664e-10 2.14639129e-09] [ 2.90240461e-09 -2.50956664e-10 -2.14639129e-09] [ 1.62305538e-09 1.20076010e-09 -1.51964167e-09] [-1.62305538e-09 1.20076010e-09 1.51964167e-09] [-1.62305538e-09 -1.20076010e-09 1.51964167e-09] [ 1.62305538e-09 -1.20076010e-09 -1.51964167e-09] [ 1.01856943e-09 9.44470468e-10 -8.07746537e-10] [-1.01856943e-09 9.44470468e-10 8.07746537e-10] [-1.01856943e-09 -9.44470468e-10 8.07746537e-10] [ 1.01856943e-09 -9.44470468e-10 -8.07746537e-10] [ 1.03973034e-09 6.63681915e-09 -8.83461413e-10] [-1.03973034e-09 6.63681915e-09 8.83461413e-10] [-1.03973034e-09 -6.63681915e-09 8.83461413e-10] [ 1.03973034e-09 -6.63681915e-09 -8.83461413e-10] [-2.09399312e-10 5.72390440e-10 1.12381920e-09] [ 2.09399312e-10 5.72390440e-10 -1.12381920e-09] [ 2.09399312e-10 -5.72390440e-10 -1.12381920e-09] [-2.09399312e-10 -5.72390440e-10 1.12381920e-09]] stress = [ 1.13678137e-11 1.51698863e-10 6.48679971e-13 6.18976020e-31 -2.02679540e-12 1.17429347e-28] energy per atom = -4.329306731018078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0