element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:42 -36.271885 2.374061 BFGS: 1 15:20:42 -37.425855 1.898592 BFGS: 2 15:20:42 -38.581249 1.457497 BFGS: 3 15:20:42 -38.798050 0.582299 BFGS: 4 15:20:42 -39.267751 1.462714 BFGS: 5 15:20:42 -39.682212 2.313004 BFGS: 6 15:20:42 -40.047490 2.833560 BFGS: 7 15:20:42 -40.392365 2.792788 BFGS: 8 15:20:42 -40.704150 2.537391 BFGS: 9 15:20:42 -40.952662 1.831783 BFGS: 10 15:20:42 -41.087621 1.044033 BFGS: 11 15:20:42 -41.123030 0.536737 BFGS: 12 15:20:42 -41.144701 0.532068 BFGS: 13 15:20:42 -41.188698 0.577812 BFGS: 14 15:20:42 -41.239280 0.882319 BFGS: 15 15:20:42 -41.286158 1.009274 BFGS: 16 15:20:43 -41.333605 1.070672 BFGS: 17 15:20:43 -41.381513 1.097898 BFGS: 18 15:20:43 -41.429466 1.104261 BFGS: 19 15:20:43 -41.477078 1.097016 BFGS: 20 15:20:43 -41.524039 1.080695 BFGS: 21 15:20:43 -41.570111 1.058322 BFGS: 22 15:20:43 -41.615125 1.031975 BFGS: 23 15:20:43 -41.658966 1.003097 BFGS: 24 15:20:43 -41.701563 0.972697 BFGS: 25 15:20:43 -41.742878 0.941480 BFGS: 26 15:20:43 -41.782894 0.909939 BFGS: 27 15:20:43 -41.821615 0.878419 BFGS: 28 15:20:43 -41.859052 0.847157 BFGS: 29 15:20:43 -41.895227 0.816319 BFGS: 30 15:20:43 -41.930166 0.786018 BFGS: 31 15:20:43 -41.963899 0.756330 BFGS: 32 15:20:43 -41.996458 0.727306 BFGS: 33 15:20:43 -42.027877 0.698977 BFGS: 34 15:20:43 -42.058187 0.671360 BFGS: 35 15:20:43 -42.087424 0.644465 BFGS: 36 15:20:43 -42.115621 0.618294 BFGS: 37 15:20:43 -42.142810 0.592844 BFGS: 38 15:20:43 -42.169023 0.568108 BFGS: 39 15:20:43 -42.194292 0.544080 BFGS: 40 15:20:44 -42.218648 0.520749 BFGS: 41 15:20:44 -42.242120 0.498105 BFGS: 42 15:20:44 -42.264738 0.476135 BFGS: 43 15:20:44 -42.286530 0.454830 BFGS: 44 15:20:44 -42.307522 0.434176 BFGS: 45 15:20:44 -42.327742 0.414162 BFGS: 46 15:20:44 -42.347215 0.394777 BFGS: 47 15:20:44 -42.365966 0.376009 BFGS: 48 15:20:44 -42.384018 0.357846 BFGS: 49 15:20:44 -42.401395 0.340278 BFGS: 50 15:20:44 -42.418119 0.323294 BFGS: 51 15:20:44 -42.434212 0.306883 BFGS: 52 15:20:44 -42.449694 0.291035 BFGS: 53 15:20:44 -42.464586 0.275740 BFGS: 54 15:20:44 -42.478907 0.260988 BFGS: 55 15:20:44 -42.492676 0.246770 BFGS: 56 15:20:44 -42.505910 0.233076 BFGS: 57 15:20:44 -42.518627 0.219897 BFGS: 58 15:20:44 -42.530843 0.207223 BFGS: 59 15:20:44 -42.542576 0.195047 BFGS: 60 15:20:45 -42.553840 0.183360 BFGS: 61 15:20:45 -42.564649 0.172153 BFGS: 62 15:20:45 -42.575019 0.161418 BFGS: 63 15:20:45 -42.584963 0.151147 BFGS: 64 15:20:45 -42.594495 0.141333 BFGS: 65 15:20:45 -42.603626 0.131967 BFGS: 66 15:20:45 -42.612370 0.123042 BFGS: 67 15:20:45 -42.620737 0.114551 BFGS: 68 15:20:45 -42.628740 0.106487 BFGS: 69 15:20:45 -42.636389 0.099219 BFGS: 70 15:20:45 -42.643695 0.092507 BFGS: 71 15:20:45 -42.650667 0.086216 BFGS: 72 15:20:45 -42.657316 0.080341 BFGS: 73 15:20:45 -42.663649 0.075977 BFGS: 74 15:20:45 -42.669678 0.072811 BFGS: 75 15:20:45 -42.675409 0.069726 BFGS: 76 15:20:45 -42.680851 0.066718 BFGS: 77 15:20:45 -42.686013 0.063786 BFGS: 78 15:20:45 -42.690901 0.060928 BFGS: 79 15:20:45 -42.695523 0.058142 BFGS: 80 15:20:46 -42.699887 0.055428 BFGS: 81 15:20:46 -42.703999 0.052783 BFGS: 82 15:20:46 -42.707867 0.050206 BFGS: 83 15:20:46 -42.711495 0.047696 BFGS: 84 15:20:46 -42.714892 0.045251 BFGS: 85 15:20:46 -42.718062 0.042871 BFGS: 86 15:20:46 -42.721012 0.040552 BFGS: 87 15:20:46 -42.723747 0.038296 BFGS: 88 15:20:46 -42.726274 0.036100 BFGS: 89 15:20:46 -42.728598 0.034922 BFGS: 90 15:20:46 -42.730725 0.034426 BFGS: 91 15:20:46 -42.732659 0.034032 BFGS: 92 15:20:46 -42.734407 0.033727 BFGS: 93 15:20:46 -42.735974 0.033505 BFGS: 94 15:20:46 -42.737365 0.033364 BFGS: 95 15:20:46 -42.738585 0.033309 BFGS: 96 15:20:46 -42.739642 0.033351 BFGS: 97 15:20:46 -42.740540 0.033507 BFGS: 98 15:20:46 -42.741287 0.033801 BFGS: 99 15:20:46 -42.741889 0.034268 BFGS: 100 15:20:46 -42.742357 0.034949 BFGS: 101 15:20:46 -42.742702 0.035902 BFGS: 102 15:20:46 -42.742944 0.037199 BFGS: 103 15:20:46 -42.743122 0.038917 BFGS: 104 15:20:46 -42.743300 0.040476 BFGS: 105 15:20:46 -42.743681 0.042142 BFGS: 106 15:20:46 -42.744307 0.042542 BFGS: 107 15:20:46 -42.745281 0.039961 BFGS: 108 15:20:46 -42.746719 0.032351 BFGS: 109 15:20:46 -42.748771 0.032431 BFGS: 110 15:20:47 -42.751517 0.115757 BFGS: 111 15:20:47 -42.753132 0.268337 BFGS: 112 15:20:47 -42.754670 0.149867 BFGS: 113 15:20:47 -42.755699 0.105767 BFGS: 114 15:20:47 -42.756582 0.082853 BFGS: 115 15:20:47 -42.757438 0.070169 BFGS: 116 15:20:47 -42.758334 0.062085 BFGS: 117 15:20:47 -42.759324 0.057173 BFGS: 118 15:20:47 -42.760468 0.054683 BFGS: 119 15:20:47 -42.761858 0.054589 BFGS: 120 15:20:47 -42.763694 0.060950 BFGS: 121 15:20:47 -42.765810 0.045349 BFGS: 122 15:20:47 -42.766693 0.110517 BFGS: 123 15:20:47 -42.767476 0.049060 BFGS: 124 15:20:47 -42.767936 0.052624 BFGS: 125 15:20:47 -42.768283 0.045192 BFGS: 126 15:20:47 -42.768529 0.042267 BFGS: 127 15:20:47 -42.768693 0.036988 BFGS: 128 15:20:47 -42.768800 0.033728 BFGS: 129 15:20:47 -42.768919 0.028117 BFGS: 130 15:20:47 -42.769208 0.032208 BFGS: 131 15:20:47 -42.769604 0.017403 BFGS: 132 15:20:47 -42.769748 0.083219 BFGS: 133 15:20:47 -42.770030 0.012912 BFGS: 134 15:20:47 -42.770059 0.011674 BFGS: 135 15:20:47 -42.770103 0.010305 BFGS: 136 15:20:47 -42.770150 0.011170 BFGS: 137 15:20:47 -42.770267 0.012064 BFGS: 138 15:20:47 -42.770444 0.018671 BFGS: 139 15:20:47 -42.770693 0.035941 BFGS: 140 15:20:47 -42.770966 0.053177 BFGS: 141 15:20:47 -42.771327 0.077060 BFGS: 142 15:20:47 -42.771523 0.089418 BFGS: 143 15:20:47 -42.772379 0.083959 BFGS: 144 15:20:47 -42.772998 0.034125 BFGS: 145 15:20:47 -42.773103 0.126050 BFGS: 146 15:20:47 -42.773450 0.036274 BFGS: 147 15:20:47 -42.773588 0.025886 BFGS: 148 15:20:47 -42.773665 0.027833 BFGS: 149 15:20:47 -42.773750 0.037421 BFGS: 150 15:20:47 -42.773937 0.044251 BFGS: 151 15:20:47 -42.774003 0.034139 BFGS: 152 15:20:47 -42.774045 0.019771 BFGS: 153 15:20:47 -42.774111 0.009852 BFGS: 154 15:20:47 -42.774170 0.015279 BFGS: 155 15:20:47 -42.774251 0.028198 BFGS: 156 15:20:48 -42.774286 0.031051 BFGS: 157 15:20:48 -42.774437 0.034506 BFGS: 158 15:20:48 -42.774534 0.024176 BFGS: 159 15:20:48 -42.774571 0.044423 BFGS: 160 15:20:48 -42.774786 0.049104 BFGS: 161 15:20:48 -42.774917 0.051722 BFGS: 162 15:20:48 -42.775230 0.025259 BFGS: 163 15:20:48 -42.775530 0.040346 BFGS: 164 15:20:48 -42.775969 0.042401 BFGS: 165 15:20:48 -42.776308 0.038586 BFGS: 166 15:20:48 -42.776392 0.130369 BFGS: 167 15:20:48 -42.776945 0.101196 BFGS: 168 15:20:48 -42.777367 0.053572 BFGS: 169 15:20:48 -42.776613 0.223487 BFGS: 170 15:20:48 -42.777878 0.079754 BFGS: 171 15:20:48 -42.778078 0.032000 BFGS: 172 15:20:48 -42.778308 0.030416 BFGS: 173 15:20:48 -42.778359 0.021261 BFGS: 174 15:20:48 -42.778397 0.010800 BFGS: 175 15:20:48 -42.778415 0.008794 BFGS: 176 15:20:48 -42.778426 0.011346 BFGS: 177 15:20:48 -42.778445 0.011241 BFGS: 178 15:20:48 -42.778465 0.011436 BFGS: 179 15:20:48 -42.778474 0.014282 BFGS: 180 15:20:48 -42.778486 0.012594 BFGS: 181 15:20:48 -42.778507 0.018190 BFGS: 182 15:20:48 -42.778532 0.009309 BFGS: 183 15:20:48 -42.778560 0.017655 BFGS: 184 15:20:48 -42.778572 0.007406 BFGS: 185 15:20:48 -42.778586 0.007695 BFGS: 186 15:20:48 -42.778595 0.015825 BFGS: 187 15:20:48 -42.778603 0.016156 BFGS: 188 15:20:48 -42.778622 0.015931 BFGS: 189 15:20:48 -42.778654 0.024590 BFGS: 190 15:20:48 -42.778703 0.028861 BFGS: 191 15:20:48 -42.778823 0.030517 BFGS: 192 15:20:48 -42.779000 0.031706 BFGS: 193 15:20:48 -42.779218 0.031052 BFGS: 194 15:20:48 -42.779168 0.085543 BFGS: 195 15:20:48 -42.779339 0.011709 BFGS: 196 15:20:48 -42.779388 0.004754 BFGS: 197 15:20:48 -42.779335 0.056675 BFGS: 198 15:20:48 -42.779420 0.003990 BFGS: 199 15:20:48 -42.779431 0.006398 BFGS: 200 15:20:48 -42.779439 0.019120 BFGS: 201 15:20:48 -42.779446 0.007993 BFGS: 202 15:20:48 -42.779449 0.002566 BFGS: 203 15:20:48 -42.779452 0.001803 BFGS: 204 15:20:48 -42.779452 0.001926 BFGS: 205 15:20:48 -42.779452 0.001897 BFGS: 206 15:20:48 -42.779453 0.001910 BFGS: 207 15:20:48 -42.779456 0.001923 BFGS: 208 15:20:48 -42.779463 0.001963 BFGS: 209 15:20:48 -42.779479 0.002699 BFGS: 210 15:20:48 -42.779517 0.004853 BFGS: 211 15:20:48 -42.779583 0.012204 BFGS: 212 15:20:48 -42.779636 0.005058 BFGS: 213 15:20:48 -42.779669 0.041265 BFGS: 214 15:20:48 -42.779707 0.014054 BFGS: 215 15:20:48 -42.779744 0.015335 BFGS: 216 15:20:48 -42.778213 0.216773 BFGS: 217 15:20:48 -42.779872 0.018907 BFGS: 218 15:20:48 -42.779903 0.012759 BFGS: 219 15:20:48 -42.779975 0.025284 BFGS: 220 15:20:49 -42.779993 0.003420 BFGS: 221 15:20:49 -42.780001 0.003781 BFGS: 222 15:20:49 -42.780005 0.003919 BFGS: 223 15:20:49 -42.780006 0.002036 BFGS: 224 15:20:49 -42.780008 0.002561 BFGS: 225 15:20:49 -42.780010 0.004237 BFGS: 226 15:20:49 -42.780015 0.007066 BFGS: 227 15:20:49 -42.780024 0.008479 BFGS: 228 15:20:49 -42.780033 0.009029 BFGS: 229 15:20:49 -42.780043 0.009467 BFGS: 230 15:20:49 -42.780093 0.015927 BFGS: 231 15:20:49 -42.780191 0.015314 BFGS: 232 15:20:49 -42.780301 0.017555 BFGS: 233 15:20:49 -42.780416 0.027356 BFGS: 234 15:20:49 -42.780542 0.035449 BFGS: 235 15:20:49 -42.780674 0.042849 BFGS: 236 15:20:49 -42.780807 0.050247 BFGS: 237 15:20:49 -42.780941 0.057967 BFGS: 238 15:20:49 -42.781076 0.065837 BFGS: 239 15:20:49 -42.781212 0.074627 BFGS: 240 15:20:49 -42.781346 0.082006 BFGS: 241 15:20:49 -42.781482 0.091368 BFGS: 242 15:20:49 -42.781617 0.100172 BFGS: 243 15:20:49 -42.781753 0.109562 BFGS: 244 15:20:49 -42.781889 0.118839 BFGS: 245 15:20:49 -42.782025 0.128341 BFGS: 246 15:20:49 -42.782161 0.137715 BFGS: 247 15:20:49 -42.782297 0.147205 BFGS: 248 15:20:49 -42.782433 0.156445 BFGS: 249 15:20:49 -42.782570 0.165808 BFGS: 250 15:20:49 -42.782707 0.174665 BFGS: 251 15:20:49 -42.782845 0.183906 BFGS: 252 15:20:49 -42.782983 0.191994 BFGS: 253 15:20:49 -42.783122 0.201245 BFGS: 254 15:20:49 -42.783260 0.208548 BFGS: 255 15:20:49 -42.783398 0.217117 BFGS: 256 15:20:49 -42.783538 0.224288 BFGS: 257 15:20:49 -42.783677 0.231908 BFGS: 258 15:20:49 -42.783817 0.238660 BFGS: 259 15:20:49 -42.783958 0.245481 BFGS: 260 15:20:49 -42.784100 0.251606 BFGS: 261 15:20:49 -42.784242 0.257675 BFGS: 262 15:20:49 -42.784388 0.263035 BFGS: 263 15:20:49 -42.784536 0.268285 BFGS: 264 15:20:49 -42.784694 0.272581 BFGS: 265 15:20:49 -42.784866 0.276610 BFGS: 266 15:20:49 -42.785073 0.278854 BFGS: 267 15:20:49 -42.785326 0.279903 BFGS: 268 15:20:49 -42.785696 0.277051 BFGS: 269 15:20:49 -42.786216 0.267765 BFGS: 270 15:20:49 -42.786998 0.253437 BFGS: 271 15:20:49 -42.788076 0.208725 BFGS: 272 15:20:49 -42.788856 0.186916 BFGS: 273 15:20:49 -42.789655 0.150231 BFGS: 274 15:20:49 -42.789999 0.135492 BFGS: 275 15:20:49 -42.790375 0.116930 BFGS: 276 15:20:49 -42.790698 0.098691 BFGS: 277 15:20:49 -42.791009 0.080273 BFGS: 278 15:20:49 -42.791322 0.060488 BFGS: 279 15:20:49 -42.791652 0.043025 BFGS: 280 15:20:49 -42.792032 0.023832 BFGS: 281 15:20:49 -42.792312 0.032750 BFGS: 282 15:20:49 -42.792472 0.021788 BFGS: 283 15:20:49 -42.792573 0.030660 BFGS: 284 15:20:49 -42.792651 0.025944 BFGS: 285 15:20:49 -42.792725 0.018361 BFGS: 286 15:20:49 -42.792826 0.025967 BFGS: 287 15:20:49 -42.792909 0.009128 BFGS: 288 15:20:49 -42.792847 0.064977 BFGS: 289 15:20:49 -42.792947 0.010003 BFGS: 290 15:20:49 -42.792963 0.005315 BFGS: 291 15:20:49 -42.792973 0.007961 BFGS: 292 15:20:50 -42.792981 0.009662 BFGS: 293 15:20:50 -42.792987 0.005583 BFGS: 294 15:20:50 -42.792990 0.004735 BFGS: 295 15:20:50 -42.792991 0.003984 BFGS: 296 15:20:50 -42.792993 0.003992 BFGS: 297 15:20:50 -42.792996 0.006278 BFGS: 298 15:20:50 -42.793004 0.007377 BFGS: 299 15:20:50 -42.793022 0.016241 BFGS: 300 15:20:50 -42.793022 0.019302 BFGS: 301 15:20:50 -42.793085 0.021476 BFGS: 302 15:20:50 -42.793141 0.029246 BFGS: 303 15:20:50 -42.793221 0.024519 BFGS: 304 15:20:50 -42.793305 0.014340 BFGS: 305 15:20:50 -42.793414 0.022640 BFGS: 306 15:20:50 -42.793471 0.025927 BFGS: 307 15:20:50 -42.793566 0.026456 BFGS: 308 15:20:50 -42.793635 0.035863 BFGS: 309 15:20:50 -42.793675 0.044214 BFGS: 310 15:20:50 -42.793719 0.028807 BFGS: 311 15:20:50 -42.793772 0.014658 BFGS: 312 15:20:50 -42.793789 0.012850 BFGS: 313 15:20:50 -42.793809 0.012171 BFGS: 314 15:20:50 -42.793885 0.015686 BFGS: 315 15:20:50 -42.793963 0.023870 BFGS: 316 15:20:50 -42.794088 0.015089 BFGS: 317 15:20:50 -42.794259 0.015535 BFGS: 318 15:20:50 -42.794502 0.007422 BFGS: 319 15:20:50 -42.794698 0.031509 BFGS: 320 15:20:50 -42.794962 0.031852 BFGS: 321 15:20:50 -42.795232 0.023586 BFGS: 322 15:20:50 -42.795469 0.029951 BFGS: 323 15:20:50 -42.795660 0.018267 BFGS: 324 15:20:50 -42.795854 0.028634 BFGS: 325 15:20:50 -42.795999 0.027053 BFGS: 326 15:20:50 -42.796134 0.020767 BFGS: 327 15:20:50 -42.796226 0.032040 BFGS: 328 15:20:50 -42.796312 0.025328 BFGS: 329 15:20:50 -42.796373 0.027658 BFGS: 330 15:20:50 -42.796419 0.020786 BFGS: 331 15:20:50 -42.796453 0.027715 BFGS: 332 15:20:50 -42.796490 0.016356 BFGS: 333 15:20:50 -42.796560 0.018097 BFGS: 334 15:20:50 -42.796753 0.024543 BFGS: 335 15:20:50 -42.796864 0.003119 BFGS: 336 15:20:50 -42.796884 0.014961 BFGS: 337 15:20:50 -42.796894 0.005709 BFGS: 338 15:20:50 -42.796896 0.001310 BFGS: 339 15:20:50 -42.796897 0.003651 BFGS: 340 15:20:50 -42.796898 0.004473 BFGS: 341 15:20:50 -42.796899 0.004759 BFGS: 342 15:20:50 -42.796900 0.004770 BFGS: 343 15:20:50 -42.796904 0.004327 BFGS: 344 15:20:50 -42.796911 0.004632 BFGS: 345 15:20:50 -42.796920 0.005263 BFGS: 346 15:20:50 -42.796929 0.005851 BFGS: 347 15:20:50 -42.796934 0.001142 BFGS: 348 15:20:50 -42.796935 0.001259 BFGS: 349 15:20:50 -42.796935 0.001032 BFGS: 350 15:20:50 -42.796935 0.000049 BFGS: 351 15:20:50 -42.796935 0.000117 BFGS: 352 15:20:50 -42.796935 0.000013 BFGS: 353 15:20:50 -42.796935 0.000001 BFGS: 354 15:20:50 -42.796935 0.000001 BFGS: 355 15:20:50 -42.796935 0.000000 BFGS: 356 15:20:50 -42.796935 0.000000 BFGS: 357 15:20:50 -42.796935 0.000000 BFGS: 358 15:20:50 -42.796935 0.000000 Minimization converged after 358 steps. Maximum force component: 1.4036643020502499e-09 eV/Angstrom Maximum stress component: 1.749799100253212e-11 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'] basis = [[7.25422365e-01 0.00000000e+00 5.98310538e-01] [2.74577635e-01 1.00000000e+00 4.01689462e-01] [2.25422365e-01 5.00000000e-01 5.98310538e-01] [7.74577635e-01 5.00000000e-01 4.01689462e-01] [7.74577635e-01 4.14887310e-18 4.01689462e-01] [2.25422365e-01 1.00000000e+00 5.98310538e-01] [2.74577635e-01 5.00000000e-01 4.01689462e-01] [7.25422365e-01 5.00000000e-01 5.98310538e-01] [9.75422365e-01 7.50000000e-01 9.83105382e-02] [2.45776345e-02 7.50000000e-01 9.01689462e-01] [4.75422365e-01 2.50000000e-01 9.83105382e-02] [5.24577635e-01 2.50000000e-01 9.01689462e-01] [2.45776345e-02 2.50000000e-01 9.01689462e-01] [9.75422365e-01 2.50000000e-01 9.83105382e-02] [5.24577635e-01 7.50000000e-01 9.01689462e-01] [4.75422365e-01 7.50000000e-01 9.83105382e-02]] cellpar = Cell([[11.590293642956485, -6.600586123206163e-16, 2.5563782968829005], [8.80959692670848e-17, 7.524969612895652, 2.0805264746501948e-15], [-2.09238400703351, 1.45395801387568e-15, 4.0844989187967835]]) forces = [[ 1.40366430e-09 -4.28652358e-25 -8.78042768e-10] [-1.40366430e-09 4.28652358e-25 8.78042768e-10] [ 1.40366430e-09 -4.28652358e-25 -8.78042768e-10] [-1.40366430e-09 4.28652358e-25 8.78042768e-10] [-1.35628957e-09 4.09936378e-25 8.33938320e-10] [ 1.35628957e-09 -4.09936376e-25 -8.33938320e-10] [-1.35628957e-09 4.09936381e-25 8.33938320e-10] [ 1.35628957e-09 -4.09936374e-25 -8.33938320e-10] [ 2.31861487e-10 7.31729138e-12 -2.05181559e-10] [-2.31861487e-10 7.31729138e-12 2.05181559e-10] [ 2.31861487e-10 7.31729138e-12 -2.05181559e-10] [-2.31861487e-10 7.31729138e-12 2.05181559e-10] [-2.31861487e-10 -7.31729138e-12 2.05181559e-10] [ 2.31861487e-10 -7.31729138e-12 -2.05181559e-10] [-2.31861487e-10 -7.31729138e-12 2.05181559e-10] [ 2.31861487e-10 -7.31729138e-12 -2.05181559e-10]] stress = [ 1.74979910e-11 -1.11659004e-12 9.05970000e-12 -1.18883131e-27 -1.18273760e-11 1.82725078e-27] energy per atom = -2.587675383228493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.