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 16:12:35 -36.271885 2.3741 BFGS: 1 16:12:35 -37.425855 1.8986 BFGS: 2 16:12:35 -38.581249 1.4575 BFGS: 3 16:12:35 -38.798050 0.5823 BFGS: 4 16:12:35 -39.267751 1.4627 BFGS: 5 16:12:35 -39.682212 2.3130 BFGS: 6 16:12:35 -40.047490 2.8336 BFGS: 7 16:12:35 -40.392365 2.7928 BFGS: 8 16:12:35 -40.704150 2.5374 BFGS: 9 16:12:35 -40.952662 1.8318 BFGS: 10 16:12:35 -41.087621 1.0440 BFGS: 11 16:12:35 -41.123030 0.5367 BFGS: 12 16:12:35 -41.144701 0.5321 BFGS: 13 16:12:35 -41.188698 0.5778 BFGS: 14 16:12:35 -41.239280 0.8823 BFGS: 15 16:12:35 -41.286158 1.0093 BFGS: 16 16:12:35 -41.333605 1.0707 BFGS: 17 16:12:35 -41.381513 1.0979 BFGS: 18 16:12:35 -41.429466 1.1043 BFGS: 19 16:12:35 -41.477078 1.0970 BFGS: 20 16:12:36 -41.524039 1.0807 BFGS: 21 16:12:36 -41.570111 1.0583 BFGS: 22 16:12:36 -41.615125 1.0320 BFGS: 23 16:12:36 -41.658966 1.0031 BFGS: 24 16:12:36 -41.701563 0.9727 BFGS: 25 16:12:36 -41.742878 0.9415 BFGS: 26 16:12:36 -41.782894 0.9099 BFGS: 27 16:12:36 -41.821615 0.8784 BFGS: 28 16:12:36 -41.859052 0.8472 BFGS: 29 16:12:36 -41.895227 0.8163 BFGS: 30 16:12:36 -41.930166 0.7860 BFGS: 31 16:12:36 -41.963899 0.7563 BFGS: 32 16:12:36 -41.996458 0.7273 BFGS: 33 16:12:36 -42.027877 0.6990 BFGS: 34 16:12:36 -42.058187 0.6714 BFGS: 35 16:12:36 -42.087424 0.6445 BFGS: 36 16:12:36 -42.115621 0.6183 BFGS: 37 16:12:36 -42.142810 0.5928 BFGS: 38 16:12:36 -42.169023 0.5681 BFGS: 39 16:12:36 -42.194292 0.5441 BFGS: 40 16:12:36 -42.218648 0.5207 BFGS: 41 16:12:36 -42.242120 0.4981 BFGS: 42 16:12:36 -42.264738 0.4761 BFGS: 43 16:12:36 -42.286530 0.4548 BFGS: 44 16:12:36 -42.307522 0.4342 BFGS: 45 16:12:36 -42.327742 0.4142 BFGS: 46 16:12:36 -42.347215 0.3948 BFGS: 47 16:12:36 -42.365966 0.3760 BFGS: 48 16:12:36 -42.384018 0.3578 BFGS: 49 16:12:36 -42.401395 0.3403 BFGS: 50 16:12:36 -42.418119 0.3233 BFGS: 51 16:12:36 -42.434212 0.3069 BFGS: 52 16:12:36 -42.449694 0.2910 BFGS: 53 16:12:36 -42.464586 0.2757 BFGS: 54 16:12:36 -42.478907 0.2610 BFGS: 55 16:12:36 -42.492676 0.2468 BFGS: 56 16:12:36 -42.505910 0.2331 BFGS: 57 16:12:36 -42.518627 0.2199 BFGS: 58 16:12:36 -42.530843 0.2072 BFGS: 59 16:12:36 -42.542576 0.1950 BFGS: 60 16:12:36 -42.553840 0.1834 BFGS: 61 16:12:36 -42.564649 0.1722 BFGS: 62 16:12:36 -42.575019 0.1614 BFGS: 63 16:12:36 -42.584963 0.1511 BFGS: 64 16:12:36 -42.594495 0.1413 BFGS: 65 16:12:36 -42.603626 0.1320 BFGS: 66 16:12:36 -42.612370 0.1230 BFGS: 67 16:12:36 -42.620737 0.1146 BFGS: 68 16:12:36 -42.628740 0.1065 BFGS: 69 16:12:36 -42.636389 0.0992 BFGS: 70 16:12:37 -42.643695 0.0925 BFGS: 71 16:12:37 -42.650667 0.0862 BFGS: 72 16:12:37 -42.657316 0.0803 BFGS: 73 16:12:37 -42.663649 0.0760 BFGS: 74 16:12:37 -42.669678 0.0728 BFGS: 75 16:12:37 -42.675409 0.0697 BFGS: 76 16:12:37 -42.680851 0.0667 BFGS: 77 16:12:37 -42.686013 0.0638 BFGS: 78 16:12:37 -42.690901 0.0609 BFGS: 79 16:12:37 -42.695523 0.0581 BFGS: 80 16:12:37 -42.699887 0.0554 BFGS: 81 16:12:37 -42.703999 0.0528 BFGS: 82 16:12:37 -42.707867 0.0502 BFGS: 83 16:12:37 -42.711495 0.0477 BFGS: 84 16:12:37 -42.714892 0.0453 BFGS: 85 16:12:37 -42.718062 0.0429 BFGS: 86 16:12:37 -42.721012 0.0406 BFGS: 87 16:12:37 -42.723747 0.0383 BFGS: 88 16:12:37 -42.726274 0.0361 BFGS: 89 16:12:37 -42.728598 0.0349 BFGS: 90 16:12:37 -42.730725 0.0344 BFGS: 91 16:12:37 -42.732659 0.0340 BFGS: 92 16:12:37 -42.734407 0.0337 BFGS: 93 16:12:37 -42.735974 0.0335 BFGS: 94 16:12:37 -42.737365 0.0334 BFGS: 95 16:12:37 -42.738585 0.0333 BFGS: 96 16:12:37 -42.739642 0.0334 BFGS: 97 16:12:37 -42.740540 0.0335 BFGS: 98 16:12:37 -42.741287 0.0338 BFGS: 99 16:12:37 -42.741889 0.0343 BFGS: 100 16:12:37 -42.742357 0.0349 BFGS: 101 16:12:37 -42.742702 0.0359 BFGS: 102 16:12:37 -42.742944 0.0372 BFGS: 103 16:12:37 -42.743122 0.0389 BFGS: 104 16:12:37 -42.743300 0.0405 BFGS: 105 16:12:38 -42.743681 0.0421 BFGS: 106 16:12:38 -42.744307 0.0425 BFGS: 107 16:12:38 -42.745281 0.0400 BFGS: 108 16:12:38 -42.746719 0.0324 BFGS: 109 16:12:38 -42.748771 0.0324 BFGS: 110 16:12:38 -42.751517 0.1158 BFGS: 111 16:12:38 -42.753132 0.2683 BFGS: 112 16:12:38 -42.754670 0.1499 BFGS: 113 16:12:38 -42.755699 0.1058 BFGS: 114 16:12:38 -42.756582 0.0829 BFGS: 115 16:12:38 -42.757438 0.0702 BFGS: 116 16:12:38 -42.758334 0.0621 BFGS: 117 16:12:38 -42.759324 0.0572 BFGS: 118 16:12:38 -42.760468 0.0547 BFGS: 119 16:12:38 -42.761858 0.0546 BFGS: 120 16:12:38 -42.763694 0.0610 BFGS: 121 16:12:38 -42.765810 0.0453 BFGS: 122 16:12:38 -42.766693 0.1105 BFGS: 123 16:12:38 -42.767476 0.0491 BFGS: 124 16:12:38 -42.767936 0.0526 BFGS: 125 16:12:38 -42.768283 0.0452 BFGS: 126 16:12:38 -42.768529 0.0423 BFGS: 127 16:12:38 -42.768693 0.0370 BFGS: 128 16:12:38 -42.768800 0.0337 BFGS: 129 16:12:38 -42.768919 0.0281 BFGS: 130 16:12:38 -42.769208 0.0322 BFGS: 131 16:12:38 -42.769604 0.0174 BFGS: 132 16:12:38 -42.769748 0.0832 BFGS: 133 16:12:38 -42.770030 0.0129 BFGS: 134 16:12:38 -42.770059 0.0117 BFGS: 135 16:12:38 -42.770103 0.0103 BFGS: 136 16:12:38 -42.770150 0.0112 BFGS: 137 16:12:38 -42.770267 0.0121 BFGS: 138 16:12:38 -42.770444 0.0187 BFGS: 139 16:12:38 -42.770693 0.0359 BFGS: 140 16:12:38 -42.770966 0.0532 BFGS: 141 16:12:39 -42.771327 0.0771 BFGS: 142 16:12:39 -42.771523 0.0894 BFGS: 143 16:12:39 -42.772379 0.0840 BFGS: 144 16:12:39 -42.772998 0.0341 BFGS: 145 16:12:39 -42.773103 0.1261 BFGS: 146 16:12:39 -42.773450 0.0363 BFGS: 147 16:12:39 -42.773588 0.0259 BFGS: 148 16:12:39 -42.773665 0.0278 BFGS: 149 16:12:39 -42.773750 0.0374 BFGS: 150 16:12:39 -42.773937 0.0443 BFGS: 151 16:12:39 -42.774003 0.0341 BFGS: 152 16:12:39 -42.774045 0.0198 BFGS: 153 16:12:39 -42.774111 0.0099 BFGS: 154 16:12:39 -42.774170 0.0153 BFGS: 155 16:12:39 -42.774251 0.0282 BFGS: 156 16:12:39 -42.774286 0.0311 BFGS: 157 16:12:39 -42.774437 0.0345 BFGS: 158 16:12:39 -42.774534 0.0242 BFGS: 159 16:12:39 -42.774571 0.0444 BFGS: 160 16:12:39 -42.774786 0.0491 BFGS: 161 16:12:39 -42.774917 0.0517 BFGS: 162 16:12:39 -42.775230 0.0253 BFGS: 163 16:12:39 -42.775530 0.0403 BFGS: 164 16:12:39 -42.775969 0.0424 BFGS: 165 16:12:39 -42.776308 0.0386 BFGS: 166 16:12:39 -42.776392 0.1304 BFGS: 167 16:12:39 -42.776945 0.1012 BFGS: 168 16:12:39 -42.777367 0.0536 BFGS: 169 16:12:39 -42.776613 0.2235 BFGS: 170 16:12:39 -42.777878 0.0798 BFGS: 171 16:12:39 -42.778078 0.0320 BFGS: 172 16:12:39 -42.778308 0.0304 BFGS: 173 16:12:39 -42.778359 0.0213 BFGS: 174 16:12:39 -42.778397 0.0108 BFGS: 175 16:12:40 -42.778415 0.0088 BFGS: 176 16:12:40 -42.778426 0.0113 BFGS: 177 16:12:40 -42.778445 0.0112 BFGS: 178 16:12:40 -42.778465 0.0114 BFGS: 179 16:12:40 -42.778474 0.0143 BFGS: 180 16:12:40 -42.778486 0.0126 BFGS: 181 16:12:40 -42.778507 0.0182 BFGS: 182 16:12:40 -42.778532 0.0093 BFGS: 183 16:12:40 -42.778560 0.0177 BFGS: 184 16:12:40 -42.778572 0.0074 BFGS: 185 16:12:40 -42.778586 0.0077 BFGS: 186 16:12:40 -42.778595 0.0159 BFGS: 187 16:12:40 -42.778603 0.0162 BFGS: 188 16:12:40 -42.778622 0.0160 BFGS: 189 16:12:40 -42.778654 0.0245 BFGS: 190 16:12:40 -42.778703 0.0290 BFGS: 191 16:12:40 -42.778822 0.0308 BFGS: 192 16:12:40 -42.778999 0.0316 BFGS: 193 16:12:40 -42.779216 0.0313 BFGS: 194 16:12:40 -42.779178 0.0837 BFGS: 195 16:12:40 -42.779340 0.0116 BFGS: 196 16:12:40 -42.779388 0.0046 BFGS: 197 16:12:40 -42.779337 0.0564 BFGS: 198 16:12:40 -42.779421 0.0040 BFGS: 199 16:12:40 -42.779431 0.0064 BFGS: 200 16:12:40 -42.779440 0.0187 BFGS: 201 16:12:40 -42.779446 0.0080 BFGS: 202 16:12:40 -42.779449 0.0023 BFGS: 203 16:12:40 -42.779452 0.0018 BFGS: 204 16:12:40 -42.779452 0.0019 BFGS: 205 16:12:40 -42.779452 0.0019 BFGS: 206 16:12:40 -42.779453 0.0020 BFGS: 207 16:12:40 -42.779456 0.0024 BFGS: 208 16:12:40 -42.779462 0.0040 BFGS: 209 16:12:40 -42.779478 0.0058 BFGS: 210 16:12:40 -42.779513 0.0084 BFGS: 211 16:12:40 -42.779571 0.0142 BFGS: 212 16:12:40 -42.779618 0.0042 BFGS: 213 16:12:40 -42.779645 0.0414 BFGS: 214 16:12:40 -42.779680 0.0177 BFGS: 215 16:12:40 -42.779723 0.0111 BFGS: 216 16:12:40 -42.779385 0.1282 BFGS: 217 16:12:40 -42.779870 0.0262 BFGS: 218 16:12:40 -42.779906 0.0203 BFGS: 219 16:12:40 -42.779983 0.0026 BFGS: 220 16:12:40 -42.780002 0.0073 BFGS: 221 16:12:40 -42.780004 0.0025 BFGS: 222 16:12:40 -42.780005 0.0018 BFGS: 223 16:12:40 -42.780007 0.0021 BFGS: 224 16:12:40 -42.780011 0.0047 BFGS: 225 16:12:40 -42.780017 0.0072 BFGS: 226 16:12:40 -42.780026 0.0082 BFGS: 227 16:12:40 -42.780033 0.0103 BFGS: 228 16:12:40 -42.780045 0.0068 BFGS: 229 16:12:40 -42.780073 0.0173 BFGS: 230 16:12:40 -42.780127 0.0050 BFGS: 231 16:12:40 -42.780213 0.0151 BFGS: 232 16:12:41 -42.780305 0.0102 BFGS: 233 16:12:41 -42.780409 0.0143 BFGS: 234 16:12:41 -42.780518 0.0179 BFGS: 235 16:12:41 -42.780631 0.0212 BFGS: 236 16:12:41 -42.780746 0.0243 BFGS: 237 16:12:41 -42.780861 0.0274 BFGS: 238 16:12:41 -42.780977 0.0309 BFGS: 239 16:12:41 -42.781092 0.0345 BFGS: 240 16:12:41 -42.781207 0.0386 BFGS: 241 16:12:41 -42.781323 0.0429 BFGS: 242 16:12:41 -42.781438 0.0476 BFGS: 243 16:12:41 -42.781553 0.0525 BFGS: 244 16:12:41 -42.781668 0.0577 BFGS: 245 16:12:41 -42.781784 0.0631 BFGS: 246 16:12:41 -42.781901 0.0687 BFGS: 247 16:12:41 -42.782020 0.0744 BFGS: 248 16:12:41 -42.782142 0.0801 BFGS: 249 16:12:41 -42.782266 0.0859 BFGS: 250 16:12:41 -42.782394 0.0918 BFGS: 251 16:12:41 -42.782527 0.0976 BFGS: 252 16:12:41 -42.782666 0.1033 BFGS: 253 16:12:41 -42.782810 0.1091 BFGS: 254 16:12:41 -42.782963 0.1144 BFGS: 255 16:12:41 -42.783122 0.1209 BFGS: 256 16:12:41 -42.783290 0.1244 BFGS: 257 16:12:41 -42.783462 0.1309 BFGS: 258 16:12:41 -42.783651 0.1359 BFGS: 259 16:12:41 -42.783854 0.1412 BFGS: 260 16:12:41 -42.784080 0.1460 BFGS: 261 16:12:41 -42.784330 0.1504 BFGS: 262 16:12:41 -42.784613 0.1544 BFGS: 263 16:12:41 -42.784934 0.1575 BFGS: 264 16:12:41 -42.785315 0.1596 BFGS: 265 16:12:41 -42.785722 0.1592 BFGS: 266 16:12:41 -42.786152 0.1567 BFGS: 267 16:12:41 -42.786619 0.1494 BFGS: 268 16:12:41 -42.787142 0.1392 BFGS: 269 16:12:41 -42.787736 0.1192 BFGS: 270 16:12:41 -42.788415 0.0971 BFGS: 271 16:12:41 -42.789212 0.0475 BFGS: 272 16:12:41 -42.789749 0.0328 BFGS: 273 16:12:41 -42.789781 0.2259 BFGS: 274 16:12:41 -42.790655 0.0689 BFGS: 275 16:12:41 -42.790975 0.0546 BFGS: 276 16:12:41 -42.791259 0.0514 BFGS: 277 16:12:41 -42.791387 0.0766 BFGS: 278 16:12:41 -42.791503 0.0568 BFGS: 279 16:12:41 -42.791777 0.0443 BFGS: 280 16:12:41 -42.791955 0.0389 BFGS: 281 16:12:41 -42.792024 0.0657 BFGS: 282 16:12:41 -42.792186 0.0336 BFGS: 283 16:12:41 -42.792340 0.0343 BFGS: 284 16:12:41 -42.792504 0.0538 BFGS: 285 16:12:41 -42.792667 0.0327 BFGS: 286 16:12:41 -42.792819 0.0367 BFGS: 287 16:12:41 -42.792856 0.0518 BFGS: 288 16:12:41 -42.792942 0.0227 BFGS: 289 16:12:41 -42.792576 0.1090 BFGS: 290 16:12:41 -42.792970 0.0072 BFGS: 291 16:12:41 -42.792983 0.0056 BFGS: 292 16:12:41 -42.793001 0.0077 BFGS: 293 16:12:41 -42.793010 0.0182 BFGS: 294 16:12:42 -42.793020 0.0050 BFGS: 295 16:12:42 -42.793022 0.0047 BFGS: 296 16:12:42 -42.793026 0.0048 BFGS: 297 16:12:42 -42.793027 0.0042 BFGS: 298 16:12:42 -42.793029 0.0043 BFGS: 299 16:12:42 -42.793033 0.0064 BFGS: 300 16:12:42 -42.793041 0.0087 BFGS: 301 16:12:42 -42.793059 0.0102 BFGS: 302 16:12:42 -42.793094 0.0174 BFGS: 303 16:12:42 -42.793077 0.0248 BFGS: 304 16:12:42 -42.793161 0.0281 BFGS: 305 16:12:42 -42.793209 0.0238 BFGS: 306 16:12:42 -42.793252 0.0080 BFGS: 307 16:12:42 -42.793330 0.0183 BFGS: 308 16:12:42 -42.793413 0.0462 BFGS: 309 16:12:42 -42.793458 0.0297 BFGS: 310 16:12:42 -42.793538 0.0556 BFGS: 311 16:12:42 -42.793641 0.0579 BFGS: 312 16:12:42 -42.793784 0.0663 BFGS: 313 16:12:42 -42.793867 0.0659 BFGS: 314 16:12:42 -42.793925 0.0249 BFGS: 315 16:12:42 -42.793987 0.0209 BFGS: 316 16:12:42 -42.794206 0.0224 BFGS: 317 16:12:42 -42.794429 0.0332 BFGS: 318 16:12:42 -42.794672 0.0294 BFGS: 319 16:12:42 -42.794923 0.0386 BFGS: 320 16:12:42 -42.795164 0.0340 BFGS: 321 16:12:42 -42.795370 0.0314 BFGS: 322 16:12:42 -42.795594 0.0273 BFGS: 323 16:12:42 -42.795755 0.0318 BFGS: 324 16:12:42 -42.795907 0.0230 BFGS: 325 16:12:42 -42.796035 0.0395 BFGS: 326 16:12:42 -42.796144 0.0302 BFGS: 327 16:12:42 -42.796231 0.0327 BFGS: 328 16:12:42 -42.796300 0.0273 BFGS: 329 16:12:43 -42.796352 0.0292 BFGS: 330 16:12:43 -42.796399 0.0186 BFGS: 331 16:12:43 -42.796441 0.0342 BFGS: 332 16:12:43 -42.796533 0.0182 BFGS: 333 16:12:43 -42.796719 0.0049 BFGS: 334 16:12:43 -42.796816 0.0189 BFGS: 335 16:12:43 -42.796825 0.0157 BFGS: 336 16:12:43 -42.796840 0.0038 BFGS: 337 16:12:43 -42.796843 0.0051 BFGS: 338 16:12:43 -42.796848 0.0090 BFGS: 339 16:12:43 -42.796854 0.0116 BFGS: 340 16:12:43 -42.796864 0.0128 BFGS: 341 16:12:43 -42.796877 0.0114 BFGS: 342 16:12:43 -42.796895 0.0112 BFGS: 343 16:12:43 -42.796916 0.0071 BFGS: 344 16:12:43 -42.796928 0.0045 BFGS: 345 16:12:43 -42.796934 0.0009 BFGS: 346 16:12:43 -42.796934 0.0046 BFGS: 347 16:12:43 -42.796934 0.0020 BFGS: 348 16:12:43 -42.796935 0.0000 BFGS: 349 16:12:43 -42.796935 0.0003 BFGS: 350 16:12:43 -42.796935 0.0001 BFGS: 351 16:12:43 -42.796935 0.0000 BFGS: 352 16:12:43 -42.796935 0.0000 BFGS: 353 16:12:43 -42.796935 0.0000 BFGS: 354 16:12:43 -42.796935 0.0000 BFGS: 355 16:12:43 -42.796935 0.0000 BFGS: 356 16:12:43 -42.796935 0.0000 BFGS: 357 16:12:43 -42.796935 0.0000 BFGS: 358 16:12:43 -42.796935 0.0000 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.