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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 10:37:57 -36.271885 2.374061 BFGS: 1 10:37:58 -37.425855 1.898592 BFGS: 2 10:37:58 -38.581249 1.457497 BFGS: 3 10:37:59 -38.798050 0.582299 BFGS: 4 10:37:59 -39.267751 1.462714 BFGS: 5 10:37:59 -39.682212 2.313004 BFGS: 6 10:38:00 -40.047490 2.833560 BFGS: 7 10:38:00 -40.392365 2.792788 BFGS: 8 10:38:00 -40.704150 2.537391 BFGS: 9 10:38:01 -40.952662 1.831783 BFGS: 10 10:38:01 -41.087621 1.044033 BFGS: 11 10:38:01 -41.123030 0.536737 BFGS: 12 10:38:02 -41.144701 0.532068 BFGS: 13 10:38:02 -41.188698 0.577812 BFGS: 14 10:38:02 -41.239280 0.882319 BFGS: 15 10:38:03 -41.286158 1.009274 BFGS: 16 10:38:03 -41.333605 1.070672 BFGS: 17 10:38:03 -41.381513 1.097898 BFGS: 18 10:38:03 -41.429466 1.104261 BFGS: 19 10:38:04 -41.477078 1.097016 BFGS: 20 10:38:04 -41.524039 1.080695 BFGS: 21 10:38:04 -41.570111 1.058322 BFGS: 22 10:38:04 -41.615125 1.031975 BFGS: 23 10:38:05 -41.658966 1.003097 BFGS: 24 10:38:05 -41.701563 0.972697 BFGS: 25 10:38:05 -41.742878 0.941480 BFGS: 26 10:38:05 -41.782894 0.909939 BFGS: 27 10:38:06 -41.821615 0.878419 BFGS: 28 10:38:06 -41.859052 0.847157 BFGS: 29 10:38:06 -41.895227 0.816319 BFGS: 30 10:38:06 -41.930166 0.786018 BFGS: 31 10:38:06 -41.963899 0.756330 BFGS: 32 10:38:07 -41.996458 0.727306 BFGS: 33 10:38:07 -42.027877 0.698977 BFGS: 34 10:38:07 -42.058187 0.671360 BFGS: 35 10:38:07 -42.087424 0.644465 BFGS: 36 10:38:08 -42.115621 0.618294 BFGS: 37 10:38:08 -42.142810 0.592844 BFGS: 38 10:38:08 -42.169023 0.568108 BFGS: 39 10:38:08 -42.194292 0.544080 BFGS: 40 10:38:09 -42.218648 0.520749 BFGS: 41 10:38:09 -42.242120 0.498105 BFGS: 42 10:38:09 -42.264738 0.476135 BFGS: 43 10:38:09 -42.286530 0.454830 BFGS: 44 10:38:10 -42.307522 0.434176 BFGS: 45 10:38:10 -42.327742 0.414162 BFGS: 46 10:38:10 -42.347215 0.394777 BFGS: 47 10:38:10 -42.365966 0.376009 BFGS: 48 10:38:11 -42.384018 0.357846 BFGS: 49 10:38:11 -42.401395 0.340278 BFGS: 50 10:38:11 -42.418119 0.323294 BFGS: 51 10:38:11 -42.434212 0.306883 BFGS: 52 10:38:12 -42.449694 0.291035 BFGS: 53 10:38:12 -42.464586 0.275740 BFGS: 54 10:38:12 -42.478907 0.260988 BFGS: 55 10:38:12 -42.492676 0.246770 BFGS: 56 10:38:13 -42.505910 0.233076 BFGS: 57 10:38:13 -42.518627 0.219897 BFGS: 58 10:38:13 -42.530843 0.207223 BFGS: 59 10:38:14 -42.542576 0.195047 BFGS: 60 10:38:14 -42.553840 0.183360 BFGS: 61 10:38:14 -42.564649 0.172153 BFGS: 62 10:38:15 -42.575019 0.161418 BFGS: 63 10:38:15 -42.584963 0.151147 BFGS: 64 10:38:15 -42.594495 0.141333 BFGS: 65 10:38:15 -42.603626 0.131967 BFGS: 66 10:38:16 -42.612370 0.123042 BFGS: 67 10:38:16 -42.620737 0.114551 BFGS: 68 10:38:16 -42.628740 0.106487 BFGS: 69 10:38:17 -42.636389 0.099219 BFGS: 70 10:38:17 -42.643695 0.092507 BFGS: 71 10:38:17 -42.650667 0.086216 BFGS: 72 10:38:18 -42.657316 0.080341 BFGS: 73 10:38:18 -42.663649 0.075977 BFGS: 74 10:38:18 -42.669678 0.072811 BFGS: 75 10:38:18 -42.675409 0.069726 BFGS: 76 10:38:19 -42.680851 0.066718 BFGS: 77 10:38:19 -42.686013 0.063786 BFGS: 78 10:38:19 -42.690901 0.060928 BFGS: 79 10:38:20 -42.695523 0.058142 BFGS: 80 10:38:20 -42.699887 0.055428 BFGS: 81 10:38:20 -42.703999 0.052783 BFGS: 82 10:38:20 -42.707867 0.050206 BFGS: 83 10:38:20 -42.711495 0.047696 BFGS: 84 10:38:21 -42.714892 0.045251 BFGS: 85 10:38:21 -42.718062 0.042871 BFGS: 86 10:38:21 -42.721012 0.040552 BFGS: 87 10:38:21 -42.723747 0.038296 BFGS: 88 10:38:22 -42.726274 0.036100 BFGS: 89 10:38:22 -42.728598 0.034922 BFGS: 90 10:38:22 -42.730725 0.034426 BFGS: 91 10:38:22 -42.732659 0.034032 BFGS: 92 10:38:23 -42.734407 0.033727 BFGS: 93 10:38:23 -42.735974 0.033505 BFGS: 94 10:38:23 -42.737365 0.033364 BFGS: 95 10:38:23 -42.738585 0.033309 BFGS: 96 10:38:24 -42.739642 0.033351 BFGS: 97 10:38:24 -42.740540 0.033507 BFGS: 98 10:38:24 -42.741287 0.033801 BFGS: 99 10:38:24 -42.741889 0.034268 BFGS: 100 10:38:24 -42.742357 0.034949 BFGS: 101 10:38:25 -42.742702 0.035902 BFGS: 102 10:38:25 -42.742944 0.037199 BFGS: 103 10:38:25 -42.743122 0.038917 BFGS: 104 10:38:25 -42.743300 0.040476 BFGS: 105 10:38:26 -42.743681 0.042142 BFGS: 106 10:38:26 -42.744307 0.042542 BFGS: 107 10:38:26 -42.745281 0.039961 BFGS: 108 10:38:26 -42.746719 0.032351 BFGS: 109 10:38:27 -42.748771 0.032431 BFGS: 110 10:38:27 -42.751517 0.115757 BFGS: 111 10:38:27 -42.753132 0.268337 BFGS: 112 10:38:27 -42.754670 0.149867 BFGS: 113 10:38:28 -42.755699 0.105767 BFGS: 114 10:38:28 -42.756582 0.082853 BFGS: 115 10:38:28 -42.757438 0.070169 BFGS: 116 10:38:28 -42.758334 0.062085 BFGS: 117 10:38:29 -42.759324 0.057173 BFGS: 118 10:38:29 -42.760468 0.054683 BFGS: 119 10:38:29 -42.761858 0.054589 BFGS: 120 10:38:29 -42.763694 0.060950 BFGS: 121 10:38:30 -42.765810 0.045349 BFGS: 122 10:38:30 -42.766693 0.110517 BFGS: 123 10:38:30 -42.767476 0.049060 BFGS: 124 10:38:30 -42.767936 0.052624 BFGS: 125 10:38:30 -42.768283 0.045192 BFGS: 126 10:38:31 -42.768529 0.042267 BFGS: 127 10:38:31 -42.768693 0.036988 BFGS: 128 10:38:31 -42.768800 0.033728 BFGS: 129 10:38:31 -42.768919 0.028117 BFGS: 130 10:38:32 -42.769208 0.032208 BFGS: 131 10:38:32 -42.769604 0.017403 BFGS: 132 10:38:32 -42.769748 0.083219 BFGS: 133 10:38:32 -42.770030 0.012912 BFGS: 134 10:38:32 -42.770059 0.011674 BFGS: 135 10:38:33 -42.770103 0.010305 BFGS: 136 10:38:33 -42.770150 0.011170 BFGS: 137 10:38:33 -42.770267 0.012064 BFGS: 138 10:38:33 -42.770444 0.018671 BFGS: 139 10:38:34 -42.770693 0.035941 BFGS: 140 10:38:34 -42.770966 0.053177 BFGS: 141 10:38:34 -42.771327 0.077060 BFGS: 142 10:38:34 -42.771523 0.089418 BFGS: 143 10:38:34 -42.772379 0.083959 BFGS: 144 10:38:35 -42.772998 0.034125 BFGS: 145 10:38:35 -42.773103 0.126050 BFGS: 146 10:38:35 -42.773450 0.036274 BFGS: 147 10:38:35 -42.773588 0.025886 BFGS: 148 10:38:35 -42.773665 0.027833 BFGS: 149 10:38:35 -42.773750 0.037421 BFGS: 150 10:38:36 -42.773937 0.044251 BFGS: 151 10:38:36 -42.774003 0.034139 BFGS: 152 10:38:36 -42.774045 0.019771 BFGS: 153 10:38:36 -42.774111 0.009852 BFGS: 154 10:38:36 -42.774170 0.015279 BFGS: 155 10:38:37 -42.774251 0.028198 BFGS: 156 10:38:37 -42.774286 0.031051 BFGS: 157 10:38:37 -42.774437 0.034506 BFGS: 158 10:38:37 -42.774534 0.024176 BFGS: 159 10:38:37 -42.774571 0.044426 BFGS: 160 10:38:37 -42.774786 0.049105 BFGS: 161 10:38:38 -42.774917 0.051722 BFGS: 162 10:38:38 -42.775230 0.025258 BFGS: 163 10:38:38 -42.775530 0.040345 BFGS: 164 10:38:38 -42.775969 0.042401 BFGS: 165 10:38:38 -42.776308 0.038586 BFGS: 166 10:38:39 -42.776392 0.130371 BFGS: 167 10:38:39 -42.776945 0.101193 BFGS: 168 10:38:39 -42.777367 0.053573 BFGS: 169 10:38:39 -42.776613 0.223531 BFGS: 170 10:38:39 -42.777878 0.079756 BFGS: 171 10:38:40 -42.778078 0.032005 BFGS: 172 10:38:40 -42.778308 0.030405 BFGS: 173 10:38:40 -42.778359 0.021271 BFGS: 174 10:38:40 -42.778397 0.010805 BFGS: 175 10:38:40 -42.778415 0.008788 BFGS: 176 10:38:41 -42.778426 0.011344 BFGS: 177 10:38:41 -42.778445 0.011245 BFGS: 178 10:38:41 -42.778465 0.011446 BFGS: 179 10:38:41 -42.778474 0.014275 BFGS: 180 10:38:42 -42.778486 0.012602 BFGS: 181 10:38:42 -42.778507 0.018178 BFGS: 182 10:38:42 -42.778532 0.009328 BFGS: 183 10:38:42 -42.778560 0.017669 BFGS: 184 10:38:42 -42.778572 0.007399 BFGS: 185 10:38:43 -42.778586 0.007692 BFGS: 186 10:38:43 -42.778595 0.015884 BFGS: 187 10:38:43 -42.778603 0.016193 BFGS: 188 10:38:43 -42.778622 0.015986 BFGS: 189 10:38:44 -42.778654 0.024545 BFGS: 190 10:38:44 -42.778703 0.028960 BFGS: 191 10:38:44 -42.778822 0.030832 BFGS: 192 10:38:44 -42.778999 0.031575 BFGS: 193 10:38:44 -42.779216 0.031317 BFGS: 194 10:38:45 -42.779178 0.083703 BFGS: 195 10:38:45 -42.779340 0.011597 BFGS: 196 10:38:45 -42.779388 0.004635 BFGS: 197 10:38:45 -42.779337 0.056385 BFGS: 198 10:38:45 -42.779421 0.003957 BFGS: 199 10:38:46 -42.779431 0.006428 BFGS: 200 10:38:46 -42.779440 0.018710 BFGS: 201 10:38:46 -42.779446 0.008044 BFGS: 202 10:38:46 -42.779449 0.002272 BFGS: 203 10:38:46 -42.779452 0.001762 BFGS: 204 10:38:47 -42.779452 0.001900 BFGS: 205 10:38:47 -42.779452 0.001900 BFGS: 206 10:38:47 -42.779453 0.002015 BFGS: 207 10:38:47 -42.779456 0.002411 BFGS: 208 10:38:47 -42.779462 0.003996 BFGS: 209 10:38:48 -42.779478 0.005839 BFGS: 210 10:38:48 -42.779513 0.008407 BFGS: 211 10:38:48 -42.779571 0.014243 BFGS: 212 10:38:48 -42.779618 0.004225 BFGS: 213 10:38:48 -42.779645 0.041404 BFGS: 214 10:38:49 -42.779680 0.017655 BFGS: 215 10:38:49 -42.779723 0.011123 BFGS: 216 10:38:49 -42.779385 0.128156 BFGS: 217 10:38:49 -42.779870 0.026169 BFGS: 218 10:38:49 -42.779906 0.020344 BFGS: 219 10:38:50 -42.779983 0.002560 BFGS: 220 10:38:50 -42.780002 0.007288 BFGS: 221 10:38:50 -42.780004 0.002526 BFGS: 222 10:38:50 -42.780005 0.001846 BFGS: 223 10:38:50 -42.780007 0.002147 BFGS: 224 10:38:50 -42.780011 0.004693 BFGS: 225 10:38:51 -42.780017 0.007222 BFGS: 226 10:38:51 -42.780026 0.008154 BFGS: 227 10:38:51 -42.780033 0.010302 BFGS: 228 10:38:51 -42.780045 0.006809 BFGS: 229 10:38:51 -42.780073 0.017334 BFGS: 230 10:38:52 -42.780127 0.005044 BFGS: 231 10:38:52 -42.780213 0.015103 BFGS: 232 10:38:52 -42.780305 0.010242 BFGS: 233 10:38:52 -42.780409 0.014350 BFGS: 234 10:38:52 -42.780518 0.017913 BFGS: 235 10:38:53 -42.780631 0.021152 BFGS: 236 10:38:53 -42.780746 0.024266 BFGS: 237 10:38:53 -42.780861 0.027449 BFGS: 238 10:38:53 -42.780977 0.030857 BFGS: 239 10:38:53 -42.781092 0.034549 BFGS: 240 10:38:54 -42.781207 0.038570 BFGS: 241 10:38:54 -42.781323 0.042920 BFGS: 242 10:38:54 -42.781438 0.047586 BFGS: 243 10:38:54 -42.781553 0.052536 BFGS: 244 10:38:54 -42.781668 0.057731 BFGS: 245 10:38:55 -42.781784 0.063130 BFGS: 246 10:38:55 -42.781901 0.068689 BFGS: 247 10:38:55 -42.782020 0.074368 BFGS: 248 10:38:55 -42.782142 0.080127 BFGS: 249 10:38:55 -42.782266 0.085935 BFGS: 250 10:38:56 -42.782394 0.091751 BFGS: 251 10:38:56 -42.782527 0.097570 BFGS: 252 10:38:56 -42.782666 0.103308 BFGS: 253 10:38:56 -42.782810 0.109114 BFGS: 254 10:38:56 -42.782963 0.114442 BFGS: 255 10:38:57 -42.783122 0.120924 BFGS: 256 10:38:57 -42.783290 0.124402 BFGS: 257 10:38:57 -42.783462 0.130882 BFGS: 258 10:38:57 -42.783651 0.135915 BFGS: 259 10:38:57 -42.783854 0.141175 BFGS: 260 10:38:58 -42.784080 0.146026 BFGS: 261 10:38:58 -42.784330 0.150446 BFGS: 262 10:38:58 -42.784613 0.154439 BFGS: 263 10:38:58 -42.784934 0.157462 BFGS: 264 10:38:58 -42.785315 0.159560 BFGS: 265 10:38:59 -42.785722 0.159220 BFGS: 266 10:38:59 -42.786152 0.156666 BFGS: 267 10:38:59 -42.786619 0.149422 BFGS: 268 10:38:59 -42.787142 0.139181 BFGS: 269 10:38:59 -42.787736 0.119207 BFGS: 270 10:38:59 -42.788415 0.097143 BFGS: 271 10:39:00 -42.789212 0.047541 BFGS: 272 10:39:00 -42.789749 0.032775 BFGS: 273 10:39:00 -42.789781 0.225915 BFGS: 274 10:39:00 -42.790655 0.068888 BFGS: 275 10:39:00 -42.790975 0.054572 BFGS: 276 10:39:01 -42.791259 0.051412 BFGS: 277 10:39:01 -42.791387 0.076568 BFGS: 278 10:39:01 -42.791503 0.056827 BFGS: 279 10:39:01 -42.791777 0.044346 BFGS: 280 10:39:01 -42.791955 0.038874 BFGS: 281 10:39:01 -42.792024 0.065696 BFGS: 282 10:39:02 -42.792186 0.033575 BFGS: 283 10:39:02 -42.792340 0.034338 BFGS: 284 10:39:02 -42.792504 0.053777 BFGS: 285 10:39:02 -42.792667 0.032730 BFGS: 286 10:39:02 -42.792819 0.036705 BFGS: 287 10:39:03 -42.792856 0.051809 BFGS: 288 10:39:03 -42.792942 0.022740 BFGS: 289 10:39:03 -42.792576 0.108993 BFGS: 290 10:39:03 -42.792970 0.007167 BFGS: 291 10:39:03 -42.792983 0.005571 BFGS: 292 10:39:03 -42.793001 0.007711 BFGS: 293 10:39:04 -42.793010 0.018249 BFGS: 294 10:39:04 -42.793020 0.004979 BFGS: 295 10:39:04 -42.793022 0.004743 BFGS: 296 10:39:04 -42.793026 0.004763 BFGS: 297 10:39:04 -42.793027 0.004215 BFGS: 298 10:39:04 -42.793029 0.004284 BFGS: 299 10:39:05 -42.793033 0.006395 BFGS: 300 10:39:05 -42.793041 0.008670 BFGS: 301 10:39:05 -42.793059 0.010173 BFGS: 302 10:39:05 -42.793094 0.017373 BFGS: 303 10:39:05 -42.793077 0.024807 BFGS: 304 10:39:05 -42.793161 0.028088 BFGS: 305 10:39:06 -42.793209 0.023802 BFGS: 306 10:39:06 -42.793252 0.008021 BFGS: 307 10:39:06 -42.793330 0.018298 BFGS: 308 10:39:06 -42.793413 0.046212 BFGS: 309 10:39:06 -42.793458 0.029731 BFGS: 310 10:39:06 -42.793538 0.055593 BFGS: 311 10:39:06 -42.793641 0.057926 BFGS: 312 10:39:07 -42.793784 0.066343 BFGS: 313 10:39:07 -42.793867 0.065874 BFGS: 314 10:39:07 -42.793925 0.024871 BFGS: 315 10:39:07 -42.793987 0.020925 BFGS: 316 10:39:07 -42.794206 0.022360 BFGS: 317 10:39:07 -42.794429 0.033189 BFGS: 318 10:39:08 -42.794672 0.029447 BFGS: 319 10:39:08 -42.794923 0.038563 BFGS: 320 10:39:08 -42.795164 0.033968 BFGS: 321 10:39:08 -42.795370 0.031356 BFGS: 322 10:39:08 -42.795594 0.027349 BFGS: 323 10:39:08 -42.795755 0.031814 BFGS: 324 10:39:08 -42.795907 0.022999 BFGS: 325 10:39:09 -42.796035 0.039516 BFGS: 326 10:39:09 -42.796144 0.030180 BFGS: 327 10:39:09 -42.796231 0.032697 BFGS: 328 10:39:09 -42.796300 0.027329 BFGS: 329 10:39:09 -42.796352 0.029165 BFGS: 330 10:39:09 -42.796399 0.018561 BFGS: 331 10:39:09 -42.796441 0.034167 BFGS: 332 10:39:10 -42.796533 0.018211 BFGS: 333 10:39:10 -42.796719 0.004873 BFGS: 334 10:39:10 -42.796816 0.018852 BFGS: 335 10:39:10 -42.796825 0.015687 BFGS: 336 10:39:10 -42.796840 0.003789 BFGS: 337 10:39:10 -42.796843 0.005148 BFGS: 338 10:39:10 -42.796848 0.009005 BFGS: 339 10:39:10 -42.796854 0.011579 BFGS: 340 10:39:11 -42.796864 0.012830 BFGS: 341 10:39:11 -42.796877 0.011417 BFGS: 342 10:39:11 -42.796895 0.011178 BFGS: 343 10:39:11 -42.796916 0.007082 BFGS: 344 10:39:11 -42.796928 0.004464 BFGS: 345 10:39:11 -42.796934 0.000927 BFGS: 346 10:39:12 -42.796934 0.004567 BFGS: 347 10:39:12 -42.796934 0.001976 BFGS: 348 10:39:12 -42.796935 0.000025 BFGS: 349 10:39:12 -42.796935 0.000275 BFGS: 350 10:39:12 -42.796935 0.000097 BFGS: 351 10:39:12 -42.796935 0.000027 BFGS: 352 10:39:12 -42.796935 0.000008 BFGS: 353 10:39:13 -42.796935 0.000005 BFGS: 354 10:39:13 -42.796935 0.000001 BFGS: 355 10:39:13 -42.796935 0.000000 BFGS: 356 10:39:13 -42.796935 0.000000 BFGS: 357 10:39:13 -42.796935 0.000000 BFGS: 358 10:39:13 -42.796935 0.000000 Minimization converged after 358 steps. Maximum force component: 5.563638695713262e-09 eV/Angstrom Maximum stress component: 3.3208557776292204e-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 5.98310537e-01] [2.74577635e-01 1.00000000e+00 4.01689463e-01] [2.25422365e-01 5.00000000e-01 5.98310537e-01] [7.74577635e-01 5.00000000e-01 4.01689463e-01] [7.74577635e-01 4.14887310e-18 4.01689461e-01] [2.25422365e-01 1.00000000e+00 5.98310539e-01] [2.74577635e-01 5.00000000e-01 4.01689461e-01] [7.25422365e-01 5.00000000e-01 5.98310539e-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([[11.590197385316856, -6.787260861480553e-16, 2.5568145403842473], [7.001033893085964e-17, 7.524969618143863, 1.7909838923439872e-15], [-2.0925377405035235, 1.311367221658978e-15, 4.084420170305812]]) forces = [[ 5.46069293e-09 -1.45532773e-24 -3.13765976e-09] [-5.46069293e-09 1.45532773e-24 3.13765976e-09] [ 5.46069293e-09 -1.45532773e-24 -3.13765976e-09] [-5.46069293e-09 1.45532773e-24 3.13765976e-09] [-5.56363870e-09 1.55914962e-24 3.48890835e-09] [ 5.56363870e-09 -1.55914962e-24 -3.48890835e-09] [-5.56363870e-09 1.55914962e-24 3.48890835e-09] [ 5.56363870e-09 -1.55914962e-24 -3.48890835e-09] [-2.48319633e-09 9.76078534e-11 1.70453116e-09] [ 2.48319633e-09 9.76078534e-11 -1.70453116e-09] [-2.48319633e-09 9.76078534e-11 1.70453116e-09] [ 2.48319633e-09 9.76078534e-11 -1.70453116e-09] [ 2.48319633e-09 -9.76078534e-11 -1.70453116e-09] [-2.48319633e-09 -9.76078534e-11 1.70453116e-09] [ 2.48319633e-09 -9.76078534e-11 -1.70453116e-09] [-2.48319633e-09 -9.76078534e-11 1.70453116e-09]] stress = [ 1.83942905e-11 1.06913276e-12 3.32085578e-11 -6.12034640e-27 -1.86571573e-11 3.40568815e-27] energy per atom = -2.587675383228521 =============================================== 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.