element(s): ['O', 'V'] AFLOW prototype label: A2B_tP48_130_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7956', '1.2927805', '0.68149334', '0.51698764', '0.28889423', '0.52426085', '0.15562754', '0.44685197', '0.60860496', '0.47418176', '0.11864874'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.43149334 0.76698764 0.28889423] [0.27426085 0.40562754 0.44685197] [0.35860496 0.72418176 0.11864874]] spacegroup = 130 cell = [[7.7956, 0, 0], [0, 7.7956, 0], [0, 0, 10.078]] ========================================= Step Time Energy fmax BFGS: 0 16:25:19 -294.982323 3.860459 BFGS: 1 16:25:20 -298.495066 3.896190 BFGS: 2 16:25:20 -301.607987 2.046059 BFGS: 3 16:25:20 -300.968804 10.363605 BFGS: 4 16:25:20 -302.542022 10.028294 BFGS: 5 16:25:20 -304.043074 6.082327 BFGS: 6 16:25:20 -304.829327 2.794014 BFGS: 7 16:25:20 -305.466409 0.817879 BFGS: 8 16:25:20 -305.580531 2.239413 BFGS: 9 16:25:20 -305.611238 2.270929 BFGS: 10 16:25:20 -305.755119 0.984637 BFGS: 11 16:25:20 -305.936674 0.753414 BFGS: 12 16:25:20 -306.165472 1.471803 BFGS: 13 16:25:20 -306.312977 0.847646 BFGS: 14 16:25:20 -306.402124 0.482522 BFGS: 15 16:25:20 -306.496151 0.397599 BFGS: 16 16:25:20 -306.527573 0.526641 BFGS: 17 16:25:20 -306.558844 0.310849 BFGS: 18 16:25:20 -306.569152 0.284532 BFGS: 19 16:25:21 -306.576287 0.270259 BFGS: 20 16:25:21 -306.586782 0.244900 BFGS: 21 16:25:21 -306.596298 0.180009 BFGS: 22 16:25:21 -306.607899 0.178248 BFGS: 23 16:25:21 -306.621870 0.206149 BFGS: 24 16:25:21 -306.635021 0.271841 BFGS: 25 16:25:21 -306.648178 0.240767 BFGS: 26 16:25:21 -306.662220 0.221654 BFGS: 27 16:25:21 -306.677298 0.245417 BFGS: 28 16:25:21 -306.692935 0.271731 BFGS: 29 16:25:21 -306.708549 0.298114 BFGS: 30 16:25:21 -306.723639 0.323591 BFGS: 31 16:25:21 -306.737800 0.347720 BFGS: 32 16:25:21 -306.751028 0.370033 BFGS: 33 16:25:22 -306.763899 0.394025 BFGS: 34 16:25:22 -306.775344 0.414640 BFGS: 35 16:25:22 -306.785394 0.433350 BFGS: 36 16:25:22 -306.794259 0.448609 BFGS: 37 16:25:22 -306.802260 0.459984 BFGS: 38 16:25:22 -306.809925 0.466475 BFGS: 39 16:25:22 -306.817953 0.466606 BFGS: 40 16:25:22 -306.826208 0.459806 BFGS: 41 16:25:22 -306.835369 0.446861 BFGS: 42 16:25:22 -306.845629 0.428707 BFGS: 43 16:25:22 -306.856892 0.406212 BFGS: 44 16:25:22 -306.868888 0.395113 BFGS: 45 16:25:22 -306.881237 0.419282 BFGS: 46 16:25:22 -306.893496 0.436018 BFGS: 47 16:25:22 -306.905220 0.445898 BFGS: 48 16:25:22 -306.916031 0.449613 BFGS: 49 16:25:22 -306.925680 0.447910 BFGS: 50 16:25:23 -306.934088 0.441536 BFGS: 51 16:25:23 -306.941360 0.431187 BFGS: 52 16:25:23 -306.947775 0.417460 BFGS: 53 16:25:24 -306.953737 0.400841 BFGS: 54 16:25:24 -306.959690 0.381704 BFGS: 55 16:25:24 -306.966019 0.360325 BFGS: 56 16:25:25 -306.972981 0.336839 BFGS: 57 16:25:25 -306.980701 0.311170 BFGS: 58 16:25:26 -306.989193 0.282988 BFGS: 59 16:25:26 -306.994085 0.215544 BFGS: 60 16:25:26 -307.003968 0.236385 BFGS: 61 16:25:26 -307.008339 0.192478 BFGS: 62 16:25:27 -307.014763 0.098956 BFGS: 63 16:25:27 -307.017030 0.110287 BFGS: 64 16:25:27 -307.019820 0.075091 BFGS: 65 16:25:28 -307.022436 0.030830 BFGS: 66 16:25:28 -307.022794 0.026365 BFGS: 67 16:25:28 -307.021321 0.061337 BFGS: 68 16:25:28 -307.023105 0.017136 BFGS: 69 16:25:29 -307.023186 0.014241 BFGS: 70 16:25:29 -307.020940 0.059516 BFGS: 71 16:25:29 -307.022881 0.059204 BFGS: 72 16:25:29 -307.018689 0.064714 BFGS: 73 16:25:30 -307.021586 0.032883 BFGS: 74 16:25:30 -307.021194 0.064824 BFGS: 75 16:25:30 -307.022466 0.020050 BFGS: 76 16:25:31 -307.022771 0.015353 BFGS: 77 16:25:31 -307.020406 0.064702 BFGS: 78 16:25:31 -307.022962 0.014805 BFGS: 79 16:25:32 -307.023075 0.014198 BFGS: 80 16:25:32 -307.018504 0.063737 BFGS: 81 16:25:32 -307.023005 0.057687 BFGS: 82 16:25:33 -307.020399 0.028617 BFGS: 83 16:25:33 -307.021686 0.023420 BFGS: 84 16:25:33 -307.019726 0.062785 BFGS: 85 16:25:34 -307.022441 0.017363 BFGS: 86 16:25:34 -307.022790 0.015505 BFGS: 87 16:25:34 -307.017819 0.064801 BFGS: 88 16:25:34 -307.023045 0.013549 BFGS: 89 16:25:34 -307.023037 0.058351 BFGS: 90 16:25:35 -307.023077 0.013184 BFGS: 91 16:25:35 -307.023102 0.012888 BFGS: 92 16:25:35 -307.016490 0.068685 BFGS: 93 16:25:35 -307.022571 0.059676 BFGS: 94 16:25:36 -307.021042 0.027177 BFGS: 95 16:25:36 -307.021902 0.021705 BFGS: 96 16:25:36 -307.020289 0.064403 BFGS: 97 16:25:36 -307.022500 0.017305 BFGS: 98 16:25:36 -307.022827 0.014613 BFGS: 99 16:25:36 -307.016827 0.068106 BFGS: 100 16:25:36 -307.023139 0.011807 BFGS: 101 16:25:37 -307.022587 0.060211 BFGS: 102 16:25:37 -307.023172 0.011612 BFGS: 103 16:25:37 -307.023197 0.011377 BFGS: 104 16:25:37 -307.017553 0.062882 BFGS: 105 16:25:37 -307.022442 0.059710 BFGS: 106 16:25:37 -307.021157 0.022601 BFGS: 107 16:25:37 -307.021962 0.018768 BFGS: 108 16:25:38 -307.020137 0.060532 BFGS: 109 16:25:38 -307.022530 0.016315 BFGS: 110 16:25:38 -307.022847 0.014620 BFGS: 111 16:25:38 -307.016647 0.063404 BFGS: 112 16:25:38 -307.023152 0.012436 BFGS: 113 16:25:38 -307.022503 0.059222 BFGS: 114 16:25:38 -307.023184 0.012093 BFGS: 115 16:25:38 -307.023209 0.011611 BFGS: 116 16:25:39 -307.019570 0.062824 BFGS: 117 16:25:39 -307.022667 0.059347 BFGS: 118 16:25:39 -307.021030 0.025453 BFGS: 119 16:25:39 -307.021877 0.020935 BFGS: 120 16:25:39 -307.020248 0.062646 BFGS: 121 16:25:39 -307.022476 0.017235 BFGS: 122 16:25:39 -307.022809 0.014873 BFGS: 123 16:25:40 -307.016655 0.066219 BFGS: 124 16:25:40 -307.023129 0.012221 BFGS: 125 16:25:40 -307.022581 0.059745 BFGS: 126 16:25:40 -307.023163 0.011955 BFGS: 127 16:25:40 -307.023190 0.011681 BFGS: 128 16:25:40 -307.017097 0.064279 BFGS: 129 16:25:40 -307.022399 0.059713 BFGS: 130 16:25:40 -307.021145 0.023269 BFGS: 131 16:25:41 -307.021955 0.019596 BFGS: 132 16:25:41 -307.020037 0.061656 BFGS: 133 16:25:41 -307.022527 0.016599 BFGS: 134 16:25:41 -307.022848 0.014597 BFGS: 135 16:25:41 -307.016507 0.064812 BFGS: 136 16:25:41 -307.023155 0.012190 BFGS: 137 16:25:41 -307.022459 0.059539 BFGS: 138 16:25:41 -307.023187 0.011872 BFGS: 139 16:25:41 -307.023183 0.058831 BFGS: 140 16:25:41 -307.023191 0.011814 BFGS: 141 16:25:41 -307.023195 0.011759 BFGS: 142 16:25:42 -307.018372 0.065171 BFGS: 143 16:25:42 -307.022549 0.059720 BFGS: 144 16:25:42 -307.021070 0.026344 BFGS: 145 16:25:42 -307.021909 0.021327 BFGS: 146 16:25:42 -307.020149 0.063813 BFGS: 147 16:25:42 -307.022500 0.017216 BFGS: 148 16:25:42 -307.022828 0.014641 BFGS: 149 16:25:42 -307.016639 0.067470 BFGS: 150 16:25:42 -307.023142 0.011882 BFGS: 151 16:25:42 -307.022540 0.060092 BFGS: 152 16:25:42 -307.023175 0.011656 BFGS: 153 16:25:42 -307.023201 0.011384 BFGS: 154 16:25:42 -307.017835 0.063010 BFGS: 155 16:25:43 -307.022459 0.059687 BFGS: 156 16:25:43 -307.021140 0.022274 BFGS: 157 16:25:43 -307.021950 0.019059 BFGS: 158 16:25:43 -307.020123 0.060874 BFGS: 159 16:25:43 -307.022523 0.016439 BFGS: 160 16:25:43 -307.022843 0.014643 BFGS: 161 16:25:43 -307.016582 0.063831 BFGS: 162 16:25:43 -307.023151 0.012377 BFGS: 163 16:25:43 -307.022492 0.059312 BFGS: 164 16:25:43 -307.023183 0.012044 BFGS: 165 16:25:43 -307.023208 0.011559 BFGS: 166 16:25:44 -307.019618 0.062633 BFGS: 167 16:25:44 -307.022673 0.059347 BFGS: 168 16:25:44 -307.021028 0.025144 BFGS: 169 16:25:44 -307.021873 0.020785 BFGS: 170 16:25:44 -307.020242 0.062436 BFGS: 171 16:25:44 -307.022473 0.017195 BFGS: 172 16:25:44 -307.022807 0.014887 BFGS: 173 16:25:44 -307.016668 0.065921 BFGS: 174 16:25:44 -307.023128 0.012274 BFGS: 175 16:25:44 -307.022586 0.059677 BFGS: 176 16:25:44 -307.023162 0.011999 BFGS: 177 16:25:44 -307.023189 0.011723 BFGS: 178 16:25:45 -307.017052 0.064449 BFGS: 179 16:25:45 -307.022396 0.059711 BFGS: 180 16:25:45 -307.021155 0.023376 BFGS: 181 16:25:45 -307.021959 0.019666 BFGS: 182 16:25:45 -307.020052 0.061791 BFGS: 183 16:25:45 -307.022530 0.016614 BFGS: 184 16:25:45 -307.022850 0.014584 BFGS: 185 16:25:45 -307.016534 0.064966 BFGS: 186 16:25:45 -307.023156 0.012163 BFGS: 187 16:25:45 -307.022461 0.059575 BFGS: 188 16:25:46 -307.023188 0.011847 BFGS: 189 16:25:46 -307.023183 0.058850 BFGS: 190 16:25:46 -307.023192 0.011796 BFGS: 191 16:25:46 -307.023196 0.011745 BFGS: 192 16:25:46 -307.018327 0.064578 BFGS: 193 16:25:46 -307.022542 0.059661 BFGS: 194 16:25:46 -307.021057 0.025711 BFGS: 195 16:25:46 -307.021900 0.021019 BFGS: 196 16:25:46 -307.020063 0.063258 BFGS: 197 16:25:46 -307.022496 0.017143 BFGS: 198 16:25:47 -307.022826 0.014681 BFGS: 199 16:25:47 -307.016529 0.066820 BFGS: 200 16:25:47 -307.023142 0.011985 BFGS: 201 16:25:47 -307.022513 0.059946 BFGS: 202 16:25:47 -307.023175 0.011731 BFGS: 203 16:25:47 -307.023202 0.011423 BFGS: 204 16:25:47 -307.018138 0.063095 BFGS: 205 16:25:47 -307.022487 0.059642 BFGS: 206 16:25:47 -307.021137 0.022739 BFGS: 207 16:25:47 -307.021945 0.019350 BFGS: 208 16:25:47 -307.020177 0.061200 BFGS: 209 16:25:47 -307.022517 0.016559 BFGS: 210 16:25:47 -307.022838 0.014671 BFGS: 211 16:25:47 -307.016642 0.064247 BFGS: 212 16:25:47 -307.023147 0.012346 BFGS: 213 16:25:47 -307.022514 0.059390 BFGS: 214 16:25:47 -307.023180 0.012027 BFGS: 215 16:25:48 -307.023205 0.011656 BFGS: 216 16:25:48 -307.018471 0.063688 BFGS: 217 16:25:48 -307.022526 0.059527 BFGS: 218 16:25:48 -307.021087 0.024607 BFGS: 219 16:25:48 -307.021914 0.020425 BFGS: 220 16:25:48 -307.020102 0.062393 BFGS: 221 16:25:48 -307.022502 0.016965 BFGS: 222 16:25:48 -307.022830 0.014723 BFGS: 223 16:25:48 -307.016561 0.065770 BFGS: 224 16:25:48 -307.023143 0.012161 BFGS: 225 16:25:48 -307.022511 0.059700 BFGS: 226 16:25:48 -307.023176 0.011874 BFGS: 227 16:25:49 -307.023203 0.011538 BFGS: 228 16:25:49 -307.018224 0.063493 BFGS: 229 16:25:49 -307.022496 0.059604 BFGS: 230 16:25:49 -307.021121 0.023619 BFGS: 231 16:25:49 -307.021934 0.019860 BFGS: 232 16:25:49 -307.020144 0.061799 BFGS: 233 16:25:49 -307.022512 0.016747 BFGS: 234 16:25:49 -307.022835 0.014686 BFGS: 235 16:25:49 -307.016611 0.065013 BFGS: 236 16:25:50 -307.023146 0.012245 BFGS: 237 16:25:50 -307.022511 0.059550 BFGS: 238 16:25:50 -307.023179 0.011941 BFGS: 239 16:25:50 -307.023205 0.011582 BFGS: 240 16:25:50 -307.018442 0.063499 BFGS: 241 16:25:50 -307.022522 0.059555 BFGS: 242 16:25:50 -307.021100 0.024114 BFGS: 243 16:25:50 -307.021921 0.020151 BFGS: 244 16:25:51 -307.020128 0.062083 BFGS: 245 16:25:51 -307.022504 0.016867 BFGS: 246 16:25:51 -307.022831 0.014715 BFGS: 247 16:25:51 -307.016592 0.065372 BFGS: 248 16:25:51 -307.023144 0.012215 BFGS: 249 16:25:51 -307.022515 0.059617 BFGS: 250 16:25:51 -307.023177 0.011919 BFGS: 251 16:25:51 -307.023203 0.011581 BFGS: 252 16:25:51 -307.018181 0.063640 BFGS: 253 16:25:51 -307.022492 0.059597 BFGS: 254 16:25:52 -307.021118 0.023834 BFGS: 255 16:25:52 -307.021933 0.019983 BFGS: 256 16:25:52 -307.020122 0.061961 BFGS: 257 16:25:52 -307.022512 0.016787 BFGS: 258 16:25:52 -307.022836 0.014681 BFGS: 259 16:25:52 -307.016590 0.065212 BFGS: 260 16:25:52 -307.023147 0.012211 BFGS: 261 16:25:52 -307.022504 0.059594 BFGS: 262 16:25:52 -307.023180 0.011910 BFGS: 263 16:25:52 -307.023205 0.011539 BFGS: 264 16:25:52 -307.018633 0.063268 BFGS: 265 16:25:52 -307.022544 0.059537 BFGS: 266 16:25:52 -307.021095 0.024029 BFGS: 267 16:25:53 -307.021917 0.020119 BFGS: 268 16:25:53 -307.020155 0.061992 BFGS: 269 16:25:53 -307.022501 0.016870 BFGS: 270 16:25:53 -307.022828 0.014738 BFGS: 271 16:25:53 -307.016615 0.065267 BFGS: 272 16:25:53 -307.023141 0.012249 BFGS: 273 16:25:53 -307.022528 0.059587 BFGS: 274 16:25:53 -307.023175 0.011953 BFGS: 275 16:25:53 -307.023201 0.011630 BFGS: 276 16:25:53 -307.017899 0.063924 BFGS: 277 16:25:53 -307.022462 0.059624 BFGS: 278 16:25:53 -307.021128 0.023835 BFGS: 279 16:25:54 -307.021940 0.019973 BFGS: 280 16:25:54 -307.020089 0.062026 BFGS: 281 16:25:54 -307.022517 0.016762 BFGS: 282 16:25:54 -307.022841 0.014648 BFGS: 283 16:25:54 -307.016562 0.065278 BFGS: 284 16:25:54 -307.023150 0.012173 BFGS: 285 16:25:54 -307.022488 0.059619 BFGS: 286 16:25:54 -307.023183 0.011870 BFGS: 287 16:25:54 -307.023208 0.011373 BFGS: 288 16:25:54 -307.019870 0.062092 BFGS: 289 16:25:54 -307.022708 0.059370 BFGS: 290 16:25:54 -307.021034 0.024258 BFGS: 291 16:25:55 -307.021873 0.020329 BFGS: 292 16:25:55 -307.020301 0.061836 BFGS: 293 16:25:55 -307.022470 0.017055 BFGS: 294 16:25:55 -307.022803 0.014913 BFGS: 295 16:25:55 -307.016736 0.065141 BFGS: 296 16:25:55 -307.023124 0.012412 BFGS: 297 16:25:55 -307.022610 0.059501 BFGS: 298 16:25:55 -307.023158 0.012119 BFGS: 299 16:25:55 -307.023185 0.011840 BFGS: 300 16:25:56 -307.016891 0.064853 BFGS: 301 16:25:56 -307.022390 0.059700 BFGS: 302 16:25:56 -307.021156 0.023724 BFGS: 303 16:25:56 -307.021960 0.019879 BFGS: 304 16:25:56 -307.020023 0.062099 BFGS: 305 16:25:56 -307.022531 0.016679 BFGS: 306 16:25:56 -307.022852 0.014569 BFGS: 307 16:25:56 -307.016507 0.065337 BFGS: 308 16:25:56 -307.023158 0.012098 BFGS: 309 16:25:57 -307.022451 0.059658 BFGS: 310 16:25:57 -307.023190 0.011784 BFGS: 311 16:25:57 -307.023174 0.058896 BFGS: 312 16:25:57 -307.023194 0.011743 BFGS: 313 16:25:57 -307.023197 0.011696 BFGS: 314 16:25:57 -307.018496 0.063203 BFGS: 315 16:25:57 -307.022557 0.059518 BFGS: 316 16:25:57 -307.021082 0.024020 BFGS: 317 16:25:57 -307.021909 0.020167 BFGS: 318 16:25:57 -307.020114 0.061949 BFGS: 319 16:25:57 -307.022497 0.016905 BFGS: 320 16:25:57 -307.022825 0.014755 BFGS: 321 16:25:57 -307.016573 0.065335 BFGS: 322 16:25:57 -307.023140 0.012243 BFGS: 323 16:25:57 -307.022522 0.059604 BFGS: 324 16:25:57 -307.023174 0.011943 BFGS: 325 16:25:57 -307.023200 0.011618 BFGS: 326 16:25:57 -307.017932 0.063872 BFGS: 327 16:25:57 -307.022465 0.059622 BFGS: 328 16:25:57 -307.021139 0.023702 BFGS: 329 16:25:58 -307.021945 0.019905 BFGS: 330 16:25:58 -307.020125 0.061964 BFGS: 331 16:25:58 -307.022520 0.016736 BFGS: 332 16:25:58 -307.022842 0.014646 BFGS: 333 16:25:58 -307.016596 0.065206 BFGS: 334 16:25:58 -307.023151 0.012186 BFGS: 335 16:25:58 -307.022495 0.059602 BFGS: 336 16:25:58 -307.023183 0.011881 BFGS: 337 16:25:58 -307.023208 0.011439 BFGS: 338 16:25:58 -307.019435 0.062511 BFGS: 339 16:25:58 -307.022648 0.059430 BFGS: 340 16:25:58 -307.021052 0.024222 BFGS: 341 16:25:58 -307.021886 0.020288 BFGS: 342 16:25:58 -307.020219 0.061936 BFGS: 343 16:25:58 -307.022480 0.016998 BFGS: 344 16:25:58 -307.022812 0.014845 BFGS: 345 16:25:58 -307.016664 0.065232 BFGS: 346 16:25:58 -307.023131 0.012342 BFGS: 347 16:25:58 -307.022573 0.059544 BFGS: 348 16:25:58 -307.023165 0.012047 BFGS: 349 16:25:58 -307.023192 0.011757 BFGS: 350 16:25:58 -307.017195 0.064552 BFGS: 351 16:25:58 -307.022404 0.059684 BFGS: 352 16:25:58 -307.021156 0.023680 BFGS: 353 16:25:58 -307.021959 0.019870 BFGS: 354 16:25:59 -307.020046 0.062062 BFGS: 355 16:25:59 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0.020223 BFGS: 5799 16:29:52 -307.020257 0.061767 BFGS: 5800 16:29:52 -307.022482 0.017017 BFGS: 5801 16:29:52 -307.022812 0.014885 BFGS: 5802 16:29:52 -307.016673 0.065223 BFGS: 5803 16:29:52 -307.023131 0.012384 BFGS: 5804 16:29:52 -307.022574 0.059513 BFGS: 5805 16:29:53 -307.023165 0.012054 BFGS: 5806 16:29:53 -307.023192 0.011753 BFGS: 5807 16:29:53 -307.017191 0.064748 BFGS: 5808 16:29:53 -307.022404 0.059683 BFGS: 5809 16:29:53 -307.021173 0.023519 BFGS: 5810 16:29:53 -307.021966 0.019842 BFGS: 5811 16:29:53 -307.020035 0.062009 BFGS: 5812 16:29:53 -307.022533 0.016693 BFGS: 5813 16:29:53 -307.022852 0.014589 BFGS: 5814 16:29:53 -307.016490 0.065400 BFGS: 5815 16:29:53 -307.023158 0.012113 BFGS: 5816 16:29:53 -307.022444 0.059651 BFGS: 5817 16:29:53 -307.023191 0.011764 BFGS: 5818 16:29:53 -307.023168 0.058917 BFGS: 5819 16:29:53 -307.023195 0.011709 BFGS: 5820 16:29:53 -307.023198 0.011658 BFGS: 5821 16:29:53 -307.018621 0.063108 BFGS: 5822 16:29:53 -307.022569 0.059477 BFGS: 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8013 16:31:16 -307.018795 0.063822 BFGS: 8014 16:31:16 -307.022594 0.059496 BFGS: 8015 16:31:16 -307.021134 0.027628 BFGS: 8016 16:31:17 -307.021936 0.020657 BFGS: 8017 16:31:17 -307.020293 0.062330 BFGS: 8018 16:31:17 -307.022504 0.017146 BFGS: 8019 16:31:17 -307.022823 0.014902 BFGS: 8020 16:31:17 -307.016724 0.066076 BFGS: 8021 16:31:17 -307.023137 0.012304 BFGS: 8022 16:31:17 -307.022554 0.059657 BFGS: 8023 16:31:17 -307.023171 0.011965 BFGS: 8024 16:31:17 -307.023198 0.011642 BFGS: 8025 16:31:17 -307.017733 0.064579 BFGS: 8026 16:31:17 -307.022453 0.059711 BFGS: 8027 16:31:17 -307.021072 0.024279 BFGS: 8028 16:31:17 -307.021915 0.020326 BFGS: 8029 16:31:17 -307.020056 0.062209 BFGS: 8030 16:31:17 -307.022510 0.016972 BFGS: 8031 16:31:17 -307.022841 0.014750 BFGS: 8032 16:31:17 -307.016443 0.065942 BFGS: 8033 16:31:17 -307.023158 0.012128 BFGS: 8034 16:31:17 -307.022457 0.059742 BFGS: 8035 16:31:17 -307.023190 0.011761 BFGS: 8036 16:31:17 -307.023187 0.058953 BFGS: 8037 16:31:17 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8305 16:31:27 -307.022822 0.014716 BFGS: 8306 16:31:28 -307.016638 0.065290 BFGS: 8307 16:31:28 -307.023138 0.012240 BFGS: 8308 16:31:28 -307.022554 0.059619 BFGS: 8309 16:31:28 -307.023172 0.011917 BFGS: 8310 16:31:28 -307.023199 0.011612 BFGS: 8311 16:31:28 -307.017452 0.064359 BFGS: 8312 16:31:28 -307.022424 0.059713 BFGS: 8313 16:31:28 -307.021172 0.023218 BFGS: 8314 16:31:28 -307.021967 0.019624 BFGS: 8315 16:31:28 -307.020044 0.061910 BFGS: 8316 16:31:28 -307.022534 0.016556 BFGS: 8317 16:31:28 -307.022852 0.014507 BFGS: 8318 16:31:28 -307.016486 0.065151 BFGS: 8319 16:31:28 -307.023158 0.012094 BFGS: 8320 16:31:28 -307.022452 0.059636 BFGS: 8321 16:31:28 -307.023190 0.011757 BFGS: 8322 16:31:28 -307.023178 0.058928 BFGS: 8323 16:31:28 -307.023194 0.011706 BFGS: 8324 16:31:28 -307.023198 0.011660 BFGS: 8325 16:31:28 -307.018406 0.062915 BFGS: 8326 16:31:28 -307.022548 0.059460 BFGS: 8327 16:31:28 -307.021177 0.022602 BFGS: 8328 16:31:28 -307.021965 0.019210 BFGS: 8329 16:31:28 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8378 16:31:30 -307.021903 0.020567 BFGS: 8379 16:31:30 -307.020194 0.062122 BFGS: 8380 16:31:30 -307.022493 0.017168 BFGS: 8381 16:31:30 -307.022823 0.014918 BFGS: 8382 16:31:30 -307.016617 0.065874 BFGS: 8383 16:31:30 -307.023141 0.012290 BFGS: 8384 16:31:30 -307.022527 0.059646 BFGS: 8385 16:31:31 -307.023175 0.011941 BFGS: 8386 16:31:31 -307.023202 0.011595 BFGS: 8387 16:31:31 -307.017978 0.064403 BFGS: 8388 16:31:31 -307.022472 0.059691 BFGS: 8389 16:31:31 -307.021115 0.024205 BFGS: 8390 16:31:31 -307.021932 0.020299 BFGS: 8391 16:31:31 -307.020076 0.062269 BFGS: 8392 16:31:31 -307.022514 0.016947 BFGS: 8393 16:31:31 -307.022841 0.014721 BFGS: 8394 16:31:31 -307.016502 0.065936 BFGS: 8395 16:31:31 -307.023155 0.012119 BFGS: 8396 16:31:31 -307.022468 0.059745 BFGS: 8397 16:31:31 -307.023188 0.011766 BFGS: 8398 16:31:31 -307.023194 0.058953 BFGS: 8399 16:31:31 -307.023192 0.011715 BFGS: 8400 16:31:31 -307.023196 0.011670 BFGS: 8401 16:31:31 -307.018047 0.063431 BFGS: 8402 16:31:31 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0.059494 BFGS: 8427 16:31:32 -307.021169 0.023177 BFGS: 8428 16:31:32 -307.021960 0.019663 BFGS: 8429 16:31:32 -307.020106 0.061630 BFGS: 8430 16:31:32 -307.022525 0.016658 BFGS: 8431 16:31:32 -307.022843 0.014648 BFGS: 8432 16:31:32 -307.016565 0.064825 BFGS: 8433 16:31:32 -307.023148 0.012273 BFGS: 8434 16:31:32 -307.022486 0.059473 BFGS: 8435 16:31:32 -307.023181 0.011943 BFGS: 8436 16:31:32 -307.023206 0.011415 BFGS: 8437 16:31:32 -307.020068 0.061820 BFGS: 8438 16:31:33 -307.022734 0.059258 BFGS: 8439 16:31:33 -307.021059 0.023849 BFGS: 8440 16:31:33 -307.021882 0.020194 BFGS: 8441 16:31:33 -307.020338 0.061535 BFGS: 8442 16:31:33 -307.022471 0.017057 BFGS: 8443 16:31:33 -307.022801 0.014972 BFGS: 8444 16:31:33 -307.016752 0.064901 BFGS: 8445 16:31:33 -307.023121 0.012516 BFGS: 8446 16:31:33 -307.022616 0.059390 BFGS: 8447 16:31:33 -307.023155 0.012192 BFGS: 8448 16:31:33 -307.023183 0.011907 BFGS: 8449 16:31:33 -307.016842 0.064961 BFGS: 8450 16:31:33 -307.022387 0.059637 BFGS: 8451 16:31:33 -307.021181 0.023483 BFGS: 8452 16:31:33 -307.021971 0.019830 BFGS: 8453 16:31:33 -307.020024 0.061946 BFGS: 8454 16:31:33 -307.022536 0.016701 BFGS: 8455 16:31:33 -307.022853 0.014609 BFGS: 8456 16:31:33 -307.016488 0.065320 BFGS: 8457 16:31:33 -307.023159 0.012143 BFGS: 8458 16:31:33 -307.022438 0.059612 BFGS: 8459 16:31:33 -307.023191 0.011790 BFGS: 8460 16:31:33 -307.023161 0.058884 BFGS: 8461 16:31:33 -307.023195 0.011731 BFGS: 8462 16:31:33 -307.023199 0.011677 BFGS: 8463 16:31:33 -307.018832 0.063284 BFGS: 8464 16:31:34 -307.022592 0.059481 BFGS: 8465 16:31:34 -307.021102 0.024024 BFGS: 8466 16:31:34 -307.021914 0.020246 BFGS: 8467 16:31:34 -307.020219 0.061905 BFGS: 8468 16:31:34 -307.022496 0.017005 BFGS: 8469 16:31:34 -307.022822 0.014849 BFGS: 8470 16:31:34 -307.016659 0.065431 BFGS: 8471 16:31:34 -307.023138 0.012320 BFGS: 8472 16:31:34 -307.022543 0.059568 BFGS: 8473 16:31:34 -307.023172 0.011985 BFGS: 8474 16:31:34 -307.023199 0.011662 BFGS: 8475 16:31:34 -307.017659 0.064454 BFGS: 8476 16:31:34 -307.022440 0.059671 BFGS: 8477 16:31:34 -307.021150 0.023780 BFGS: 8478 16:31:34 -307.021951 0.020023 BFGS: 8479 16:31:34 -307.020063 0.062088 BFGS: 8480 16:31:34 -307.022524 0.016801 BFGS: 8481 16:31:34 -307.022846 0.014653 BFGS: 8482 16:31:34 -307.016511 0.065579 BFGS: 8483 16:31:34 -307.023156 0.012131 BFGS: 8484 16:31:34 -307.022460 0.059676 BFGS: 8485 16:31:34 -307.023189 0.011783 BFGS: 8486 16:31:34 -307.023184 0.058920 BFGS: 8487 16:31:34 -307.023193 0.011730 BFGS: 8488 16:31:34 -307.023196 0.011683 BFGS: 8489 16:31:34 -307.018225 0.063462 BFGS: 8490 16:31:35 -307.022527 0.059530 BFGS: 8491 16:31:35 -307.021153 0.023157 BFGS: 8492 16:31:35 -307.021949 0.019636 BFGS: 8493 16:31:35 -307.020157 0.061653 BFGS: 8494 16:31:35 -307.022518 0.016630 BFGS: 8495 16:31:35 -307.022837 0.014623 BFGS: 8496 16:31:35 -307.016606 0.064815 BFGS: 8497 16:31:35 -307.023144 0.012258 BFGS: 8498 16:31:35 -307.022513 0.059501 BFGS: 8499 16:31:35 -307.023177 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-307.022817 0.014864 BFGS: 8622 16:31:40 -307.016679 0.065361 BFGS: 8623 16:31:40 -307.023135 0.012345 BFGS: 8624 16:31:40 -307.022562 0.059553 BFGS: 8625 16:31:40 -307.023169 0.012013 BFGS: 8626 16:31:40 -307.023195 0.011705 BFGS: 8627 16:31:40 -307.017365 0.064661 BFGS: 8628 16:31:40 -307.022416 0.059693 BFGS: 8629 16:31:40 -307.021168 0.023603 BFGS: 8630 16:31:40 -307.021963 0.019898 BFGS: 8631 16:31:40 -307.020051 0.062049 BFGS: 8632 16:31:40 -307.022531 0.016724 BFGS: 8633 16:31:40 -307.022851 0.014605 BFGS: 8634 16:31:40 -307.016511 0.065473 BFGS: 8635 16:31:40 -307.023158 0.012114 BFGS: 8636 16:31:40 -307.022452 0.059667 BFGS: 8637 16:31:40 -307.023190 0.011766 BFGS: 8638 16:31:40 -307.023175 0.058923 BFGS: 8639 16:31:40 -307.023195 0.011712 BFGS: 8640 16:31:40 -307.023198 0.011664 BFGS: 8641 16:31:40 -307.018451 0.063226 BFGS: 8642 16:31:40 -307.022551 0.059500 BFGS: 8643 16:31:40 -307.021144 0.023159 BFGS: 8644 16:31:40 -307.021944 0.019647 BFGS: 8645 16:31:40 -307.020177 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8670 16:31:41 -307.021949 0.020008 BFGS: 8671 16:31:41 -307.020136 0.061934 BFGS: 8672 16:31:41 -307.022518 0.016834 BFGS: 8673 16:31:41 -307.022839 0.014716 BFGS: 8674 16:31:42 -307.016609 0.065377 BFGS: 8675 16:31:42 -307.023149 0.012226 BFGS: 8676 16:31:42 -307.022495 0.059595 BFGS: 8677 16:31:42 -307.023182 0.011887 BFGS: 8678 16:31:42 -307.023208 0.011434 BFGS: 8679 16:31:42 -307.019448 0.062645 BFGS: 8680 16:31:42 -307.022649 0.059435 BFGS: 8681 16:31:42 -307.021084 0.023985 BFGS: 8682 16:31:42 -307.021901 0.020236 BFGS: 8683 16:31:42 -307.020267 0.061828 BFGS: 8684 16:31:42 -307.022486 0.017017 BFGS: 8685 16:31:42 -307.022815 0.014877 BFGS: 8686 16:31:42 -307.016702 0.065310 BFGS: 8687 16:31:42 -307.023133 0.012366 BFGS: 8688 16:31:42 -307.022572 0.059535 BFGS: 8689 16:31:42 -307.023167 0.012035 BFGS: 8690 16:31:42 -307.023194 0.011732 BFGS: 8691 16:31:42 -307.017258 0.064749 BFGS: 8692 16:31:42 -307.022409 0.059695 BFGS: 8693 16:31:42 -307.021172 0.023575 BFGS: 8694 16:31:42 -307.021965 0.019879 BFGS: 8695 16:31:42 -307.020045 0.062045 BFGS: 8696 16:31:42 -307.022533 0.016712 BFGS: 8697 16:31:42 -307.022852 0.014597 BFGS: 8698 16:31:42 -307.016509 0.065461 BFGS: 8699 16:31:42 -307.023159 0.012109 BFGS: 8700 16:31:42 -307.022449 0.059665 BFGS: 8701 16:31:43 -307.023191 0.011761 BFGS: 8702 16:31:43 -307.023172 0.058924 BFGS: 8703 16:31:43 -307.023195 0.011706 BFGS: 8704 16:31:43 -307.023199 0.011656 BFGS: 8705 16:31:43 -307.018555 0.063155 BFGS: 8706 16:31:43 -307.022562 0.059490 BFGS: 8707 16:31:43 -307.021137 0.023231 BFGS: 8708 16:31:43 -307.021939 0.019698 BFGS: 8709 16:31:43 -307.020183 0.061613 BFGS: 8710 16:31:43 -307.022511 0.016683 BFGS: 8711 16:31:43 -307.022832 0.014672 BFGS: 8712 16:31:43 -307.016614 0.064791 BFGS: 8713 16:31:43 -307.023141 0.012299 BFGS: 8714 16:31:43 -307.022528 0.059479 BFGS: 8715 16:31:43 -307.023174 0.011980 BFGS: 8716 16:31:43 -307.023200 0.011658 BFGS: 8717 16:31:43 -307.017880 0.063784 BFGS: 8718 16:31:43 -307.022460 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8743 16:31:44 -307.018938 0.063131 BFGS: 8744 16:31:44 -307.022582 0.059501 BFGS: 8745 16:31:44 -307.021115 0.023825 BFGS: 8746 16:31:44 -307.021922 0.020110 BFGS: 8747 16:31:44 -307.020217 0.061867 BFGS: 8748 16:31:44 -307.022500 0.016921 BFGS: 8749 16:31:44 -307.022825 0.014797 BFGS: 8750 16:31:44 -307.016673 0.065315 BFGS: 8751 16:31:44 -307.023140 0.012303 BFGS: 8752 16:31:44 -307.022543 0.059561 BFGS: 8753 16:31:45 -307.023173 0.011972 BFGS: 8754 16:31:45 -307.023200 0.011650 BFGS: 8755 16:31:45 -307.017705 0.064308 BFGS: 8756 16:31:45 -307.022444 0.059654 BFGS: 8757 16:31:45 -307.021163 0.023593 BFGS: 8758 16:31:45 -307.021958 0.019905 BFGS: 8759 16:31:45 -307.020084 0.061995 BFGS: 8760 16:31:45 -307.022527 0.016744 BFGS: 8761 16:31:45 -307.022847 0.014633 BFGS: 8762 16:31:45 -307.016548 0.065405 BFGS: 8763 16:31:45 -307.023155 0.012151 BFGS: 8764 16:31:45 -307.022469 0.059640 BFGS: 8765 16:31:45 -307.023187 0.011809 BFGS: 8766 16:31:45 -307.023191 0.058900 BFGS: 8767 16:31:45 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8816 16:31:47 -307.022516 0.059575 BFGS: 8817 16:31:47 -307.023180 0.011908 BFGS: 8818 16:31:47 -307.023206 0.011531 BFGS: 8819 16:31:47 -307.018684 0.063391 BFGS: 8820 16:31:47 -307.022551 0.059538 BFGS: 8821 16:31:47 -307.021134 0.023751 BFGS: 8822 16:31:47 -307.021934 0.020051 BFGS: 8823 16:31:47 -307.020199 0.061898 BFGS: 8824 16:31:47 -307.022508 0.016874 BFGS: 8825 16:31:47 -307.022831 0.014755 BFGS: 8826 16:31:47 -307.016671 0.065339 BFGS: 8827 16:31:47 -307.023143 0.012268 BFGS: 8828 16:31:47 -307.022530 0.059580 BFGS: 8829 16:31:47 -307.023177 0.011936 BFGS: 8830 16:31:47 -307.023203 0.011598 BFGS: 8831 16:31:47 -307.018023 0.064018 BFGS: 8832 16:31:48 -307.022476 0.059627 BFGS: 8833 16:31:48 -307.021152 0.023642 BFGS: 8834 16:31:48 -307.021950 0.019947 BFGS: 8835 16:31:48 -307.020112 0.061976 BFGS: 8836 16:31:48 -307.022521 0.016778 BFGS: 8837 16:31:48 -307.022842 0.014663 BFGS: 8838 16:31:48 -307.016574 0.065396 BFGS: 8839 16:31:48 -307.023152 0.012178 BFGS: 8840 16:31:48 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-307.017585 0.064184 BFGS: 9936 16:32:30 -307.022433 0.059608 BFGS: 9937 16:32:30 -307.021174 0.023345 BFGS: 9938 16:32:30 -307.021965 0.019746 BFGS: 9939 16:32:30 -307.020069 0.061845 BFGS: 9940 16:32:30 -307.022530 0.016665 BFGS: 9941 16:32:30 -307.022848 0.014605 BFGS: 9942 16:32:30 -307.016530 0.065137 BFGS: 9943 16:32:30 -307.023154 0.012178 BFGS: 9944 16:32:30 -307.022463 0.059576 BFGS: 9945 16:32:30 -307.023187 0.011839 BFGS: 9946 16:32:30 -307.023186 0.058864 BFGS: 9947 16:32:30 -307.023191 0.011785 BFGS: 9948 16:32:30 -307.023194 0.011738 BFGS: 9949 16:32:30 -307.018155 0.063788 BFGS: 9950 16:32:30 -307.022518 0.059540 BFGS: 9951 16:32:30 -307.021137 0.023646 BFGS: 9952 16:32:30 -307.021939 0.019970 BFGS: 9953 16:32:30 -307.020148 0.061861 BFGS: 9954 16:32:30 -307.022512 0.016821 BFGS: 9955 16:32:30 -307.022835 0.014721 BFGS: 9956 16:32:30 -307.016599 0.065245 BFGS: 9957 16:32:30 -307.023146 0.012253 BFGS: 9958 16:32:30 -307.022507 0.059566 BFGS: 9959 16:32:30 -307.023179 0.011920 BFGS: 9960 16:32:30 -307.023205 0.011550 BFGS: 9961 16:32:30 -307.018535 0.063439 BFGS: 9962 16:32:30 -307.022532 0.059539 BFGS: 9963 16:32:31 -307.021129 0.023676 BFGS: 9964 16:32:31 -307.021934 0.019993 BFGS: 9965 16:32:31 -307.020156 0.061861 BFGS: 9966 16:32:31 -307.022509 0.016837 BFGS: 9967 16:32:31 -307.022833 0.014732 BFGS: 9968 16:32:31 -307.016601 0.065254 BFGS: 9969 16:32:31 -307.023145 0.012259 BFGS: 9970 16:32:31 -307.022512 0.059567 BFGS: 9971 16:32:31 -307.023178 0.011926 BFGS: 9972 16:32:31 -307.023204 0.011570 BFGS: 9973 16:32:31 -307.018333 0.063639 BFGS: 9974 16:32:31 -307.022509 0.059569 BFGS: 9975 16:32:31 -307.021136 0.023648 BFGS: 9976 16:32:31 -307.021939 0.019965 BFGS: 9977 16:32:31 -307.020132 0.061891 BFGS: 9978 16:32:31 -307.022514 0.016809 BFGS: 9979 16:32:31 -307.022836 0.014704 BFGS: 9980 16:32:31 -307.016577 0.065284 BFGS: 9981 16:32:31 -307.023147 0.012230 BFGS: 9982 16:32:31 -307.022499 0.059585 BFGS: 9983 16:32:31 -307.023180 0.011895 BFGS: 9984 16:32:31 -307.023206 0.011501 BFGS: 9985 16:32:31 -307.018844 0.063156 BFGS: 9986 16:32:31 -307.022570 0.059511 BFGS: 9987 16:32:31 -307.021112 0.023743 BFGS: 9988 16:32:31 -307.021922 0.020046 BFGS: 9989 16:32:32 -307.020185 0.061842 BFGS: 9990 16:32:32 -307.022502 0.016877 BFGS: 9991 16:32:32 -307.022827 0.014766 BFGS: 9992 16:32:32 -307.016618 0.065245 BFGS: 9993 16:32:32 -307.023141 0.012288 BFGS: 9994 16:32:32 -307.022529 0.059557 BFGS: 9995 16:32:32 -307.023174 0.011957 BFGS: 9996 16:32:32 -307.023201 0.011628 BFGS: 9997 16:32:32 -307.017863 0.064078 BFGS: 9998 16:32:32 -307.022459 0.059624 BFGS: 9999 16:32:32 -307.021154 0.023558 BFGS: 10000 16:32:32 -307.021952 0.019886 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.02012347303584992 eV/Angstrom Maximum stress component: 0.00047005506338941826 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.44020676 0.7361173 0.28872999] [0.55979324 0.2638827 0.28872999] [0.7638827 0.94020676 0.28872999] [0.2361173 0.05979324 0.28872999] [0.05979324 0.2361173 0.21127001] [0.94020676 0.7638827 0.21127001] [0.7361173 0.44020676 0.21127001] [0.2638827 0.55979324 0.21127001] [0.05979324 0.7638827 0.71127001] [0.94020676 0.2361173 0.71127001] [0.7361173 0.55979324 0.71127001] [0.2638827 0.44020676 0.71127001] [0.44020676 0.2638827 0.78872999] [0.55979324 0.7361173 0.78872999] [0.7638827 0.05979324 0.78872999] [0.2361173 0.94020676 0.78872999] [0.27726477 0.3923953 0.44724921] [0.72273523 0.6076047 0.44724921] [0.1076047 0.77726477 0.44724921] [0.8923953 0.22273523 0.44724921] [0.22273523 0.8923953 0.05275079] [0.77726477 0.1076047 0.05275079] [0.3923953 0.27726477 0.05275079] [0.6076047 0.72273523 0.05275079] [0.22273523 0.1076047 0.55275079] [0.77726477 0.8923953 0.55275079] [0.3923953 0.72273523 0.55275079] [0.6076047 0.27726477 0.55275079] [0.27726477 0.6076047 0.94724921] [0.72273523 0.3923953 0.94724921] [0.1076047 0.22273523 0.94724921] [0.8923953 0.77726477 0.94724921] [0.37193838 0.70341342 0.11268638] [0.62806162 0.29658658 0.11268638] [0.79658658 0.87193838 0.11268638] [0.20341342 0.12806162 0.11268638] [0.12806162 0.20341342 0.38731362] [0.87193838 0.79658658 0.38731362] [0.70341342 0.37193838 0.38731362] [0.29658658 0.62806162 0.38731362] [0.12806162 0.79658658 0.88731362] [0.87193838 0.20341342 0.88731362] [0.70341342 0.62806162 0.88731362] [0.29658658 0.37193838 0.88731362] [0.37193838 0.29658658 0.61268638] [0.62806162 0.70341342 0.61268638] [0.79658658 0.12806162 0.61268638] [0.20341342 0.87193838 0.61268638]] cellpar = Cell([[7.532415450552012, 1.7989378562686872e-35, -3.571998277617741e-35], [1.623299858858809e-36, 7.532415450552012, -2.5092146737701764e-17], [2.420747325527172e-35, -3.466248146893465e-17, 10.389265357086664]]) forces = [[-0.0041556 -0.00304284 0.00235057] [ 0.0041556 0.00304284 0.00235057] [ 0.00304284 -0.0041556 0.00235057] [-0.00304284 0.0041556 0.00235057] [ 0.0041556 -0.00304284 -0.00235057] [-0.0041556 0.00304284 -0.00235057] [-0.00304284 -0.0041556 -0.00235057] [ 0.00304284 0.0041556 -0.00235057] [ 0.0041556 0.00304284 -0.00235057] [-0.0041556 -0.00304284 -0.00235057] [-0.00304284 0.0041556 -0.00235057] [ 0.00304284 -0.0041556 -0.00235057] [-0.0041556 0.00304284 0.00235057] [ 0.0041556 -0.00304284 0.00235057] [ 0.00304284 0.0041556 0.00235057] [-0.00304284 -0.0041556 0.00235057] [-0.02012347 0.00116749 0.00389127] [ 0.02012347 -0.00116749 0.00389127] [-0.00116749 -0.02012347 0.00389127] [ 0.00116749 0.02012347 0.00389127] [ 0.02012347 0.00116749 -0.00389127] [-0.02012347 -0.00116749 -0.00389127] [ 0.00116749 -0.02012347 -0.00389127] [-0.00116749 0.02012347 -0.00389127] [ 0.02012347 -0.00116749 -0.00389127] [-0.02012347 0.00116749 -0.00389127] [ 0.00116749 0.02012347 -0.00389127] [-0.00116749 -0.02012347 -0.00389127] [-0.02012347 -0.00116749 0.00389127] [ 0.02012347 0.00116749 0.00389127] [-0.00116749 0.02012347 0.00389127] [ 0.00116749 -0.02012347 0.00389127] [-0.00215355 0.01722071 0.00385682] [ 0.00215355 -0.01722071 0.00385682] [-0.01722071 -0.00215355 0.00385682] [ 0.01722071 0.00215355 0.00385682] [ 0.00215355 0.01722071 -0.00385682] [-0.00215355 -0.01722071 -0.00385682] [ 0.01722071 -0.00215355 -0.00385682] [-0.01722071 0.00215355 -0.00385682] [ 0.00215355 -0.01722071 -0.00385682] [-0.00215355 0.01722071 -0.00385682] [ 0.01722071 0.00215355 -0.00385682] [-0.01722071 -0.00215355 -0.00385682] [-0.00215355 -0.01722071 0.00385682] [ 0.00215355 0.01722071 0.00385682] [-0.01722071 0.00215355 0.00385682] [ 0.01722071 -0.00215355 0.00385682]] stress = [-4.70055063e-04 -4.70055063e-04 4.29167336e-04 -2.63964967e-20 2.01609684e-32 -6.27134996e-49] energy per atom = -6.324902955037817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0