element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 01:39:12 -2678.810489 0.459302 BFGS: 1 01:39:19 -2679.063232 0.459621 BFGS: 2 01:39:27 -2679.635723 0.444164 BFGS: 3 01:39:38 -2679.715473 0.436263 BFGS: 4 01:39:47 -2679.862947 0.408026 BFGS: 5 01:40:00 -2679.900875 0.398201 BFGS: 6 01:40:11 -2679.941021 0.388742 BFGS: 7 01:40:17 -2679.982103 0.380831 BFGS: 8 01:40:25 -2680.036980 0.371483 BFGS: 9 01:40:36 -2680.088447 0.363010 BFGS: 10 01:40:41 -2680.137960 0.354753 BFGS: 11 01:40:46 -2680.185887 0.346512 BFGS: 12 01:40:53 -2680.232750 0.338230 BFGS: 13 01:40:57 -2680.279147 0.329892 BFGS: 14 01:41:02 -2680.325530 0.321499 BFGS: 15 01:41:08 -2680.372162 0.313053 BFGS: 16 01:41:14 -2680.419155 0.304557 BFGS: 17 01:41:17 -2680.466528 0.296020 BFGS: 18 01:41:21 -2680.514838 0.295583 BFGS: 19 01:41:25 -2680.562266 0.286837 BFGS: 20 01:41:29 -2680.609750 0.278046 BFGS: 21 01:41:33 -2680.657313 0.269268 BFGS: 22 01:41:40 -2680.704886 0.260509 BFGS: 23 01:41:48 -2680.752380 0.251777 BFGS: 24 01:41:56 -2680.799704 0.243079 BFGS: 25 01:41:59 -2680.846767 0.234424 BFGS: 26 01:42:02 -2680.893477 0.225819 BFGS: 27 01:42:05 -2680.939745 0.217273 BFGS: 28 01:42:09 -2680.985484 0.208796 BFGS: 29 01:42:12 -2681.030613 0.204557 BFGS: 30 01:42:15 -2681.075052 0.200841 BFGS: 31 01:42:18 -2681.118727 0.196675 BFGS: 32 01:42:21 -2681.161570 0.192102 BFGS: 33 01:42:25 -2681.203518 0.187163 BFGS: 34 01:42:28 -2681.244514 0.181898 BFGS: 35 01:42:31 -2681.284515 0.176339 BFGS: 36 01:42:33 -2681.323472 0.170532 BFGS: 37 01:42:36 -2681.361342 0.164499 BFGS: 38 01:42:38 -2681.398097 0.158276 BFGS: 39 01:42:41 -2681.433713 0.151895 BFGS: 40 01:42:43 -2681.468178 0.145385 BFGS: 41 01:42:46 -2681.501480 0.138772 BFGS: 42 01:42:48 -2681.533616 0.132085 BFGS: 43 01:42:51 -2681.564589 0.125348 BFGS: 44 01:42:53 -2681.594408 0.118585 BFGS: 45 01:42:56 -2681.623087 0.111820 BFGS: 46 01:42:59 -2681.650645 0.105075 BFGS: 47 01:43:01 -2681.677097 0.098376 BFGS: 48 01:43:04 -2681.702486 0.091730 BFGS: 49 01:43:06 -2681.726839 0.085172 BFGS: 50 01:43:09 -2681.751104 0.078712 BFGS: 51 01:43:11 -2681.774474 0.072315 BFGS: 52 01:43:13 -2681.796907 0.066088 BFGS: 53 01:43:16 -2681.818447 0.059996 BFGS: 54 01:43:18 -2681.839139 0.054041 BFGS: 55 01:43:21 -2681.859026 0.048269 BFGS: 56 01:43:23 -2681.878149 0.048604 BFGS: 57 01:43:26 -2681.896642 0.049281 BFGS: 58 01:43:28 -2681.914657 0.049816 BFGS: 59 01:43:31 -2681.932009 0.051192 BFGS: 60 01:43:33 -2681.948791 0.052907 BFGS: 61 01:43:36 -2681.965064 0.054894 BFGS: 62 01:43:38 -2681.980885 0.057106 BFGS: 63 01:43:41 -2681.996306 0.059497 BFGS: 64 01:43:43 -2682.011374 0.062016 BFGS: 65 01:43:46 -2682.026134 0.064615 BFGS: 66 01:43:48 -2682.040626 0.067249 BFGS: 67 01:43:51 -2682.054876 0.069943 BFGS: 68 01:43:53 -2682.068933 0.072560 BFGS: 69 01:43:55 -2682.082812 0.075064 BFGS: 70 01:43:58 -2682.096537 0.077435 BFGS: 71 01:44:00 -2682.110128 0.079640 BFGS: 72 01:44:03 -2682.123600 0.081650 BFGS: 73 01:44:05 -2682.136967 0.083435 BFGS: 74 01:44:08 -2682.150242 0.084968 BFGS: 75 01:44:10 -2682.163436 0.086229 BFGS: 76 01:44:13 -2682.176559 0.087201 BFGS: 77 01:44:15 -2682.189621 0.087871 BFGS: 78 01:44:18 -2682.202630 0.088238 BFGS: 79 01:44:20 -2682.215597 0.088303 BFGS: 80 01:44:23 -2682.228530 0.088079 BFGS: 81 01:44:25 -2682.241440 0.087584 BFGS: 82 01:44:28 -2682.254336 0.086843 BFGS: 83 01:44:30 -2682.267229 0.085889 BFGS: 84 01:44:33 -2682.280133 0.084772 BFGS: 85 01:44:35 -2682.293065 0.083428 BFGS: 86 01:44:38 -2682.306054 0.081830 BFGS: 87 01:44:40 -2682.319122 0.079979 BFGS: 88 01:44:42 -2682.332287 0.077882 BFGS: 89 01:44:45 -2682.345566 0.075549 BFGS: 90 01:44:47 -2682.358973 0.072990 BFGS: 91 01:44:50 -2682.372518 0.070216 BFGS: 92 01:44:52 -2682.386213 0.067237 BFGS: 93 01:44:55 -2682.400065 0.064064 BFGS: 94 01:44:57 -2682.414082 0.060709 BFGS: 95 01:45:00 -2682.428271 0.057180 BFGS: 96 01:45:02 -2682.442637 0.053855 BFGS: 97 01:45:05 -2682.457186 0.055219 BFGS: 98 01:45:07 -2682.471921 0.056631 BFGS: 99 01:45:10 -2682.486847 0.058090 BFGS: 100 01:45:12 -2682.501968 0.059592 BFGS: 101 01:45:15 -2682.517285 0.061134 BFGS: 102 01:45:18 -2682.532803 0.062716 BFGS: 103 01:45:24 -2682.548524 0.064335 BFGS: 104 01:45:29 -2682.564447 0.065989 BFGS: 105 01:45:33 -2682.580577 0.067677 BFGS: 106 01:45:36 -2682.596913 0.069396 BFGS: 107 01:45:39 -2682.613456 0.071146 BFGS: 108 01:45:42 -2682.630205 0.072925 BFGS: 109 01:45:49 -2682.647161 0.074731 BFGS: 110 01:45:59 -2682.664323 0.076564 BFGS: 111 01:46:06 -2682.681689 0.078423 BFGS: 112 01:46:15 -2682.699257 0.080307 BFGS: 113 01:46:22 -2682.717026 0.082215 BFGS: 114 01:46:28 -2682.734991 0.084148 BFGS: 115 01:46:37 -2682.753150 0.086105 BFGS: 116 01:46:48 -2682.771499 0.088087 BFGS: 117 01:46:56 -2682.790034 0.090093 BFGS: 118 01:47:05 -2682.808748 0.092125 BFGS: 119 01:47:12 -2682.827637 0.094183 BFGS: 120 01:47:15 -2682.846694 0.096268 BFGS: 121 01:47:21 -2682.865912 0.098383 BFGS: 122 01:47:30 -2682.885285 0.100528 BFGS: 123 01:47:41 -2682.904803 0.102705 BFGS: 124 01:47:52 -2682.924457 0.104916 BFGS: 125 01:48:00 -2682.944241 0.107165 BFGS: 126 01:48:04 -2682.964141 0.109453 BFGS: 127 01:48:08 -2682.984148 0.111784 BFGS: 128 01:48:12 -2683.004251 0.114161 BFGS: 129 01:48:16 -2683.024437 0.116588 BFGS: 130 01:48:22 -2683.044695 0.119068 BFGS: 131 01:48:31 -2683.065011 0.121606 BFGS: 132 01:48:40 -2683.085371 0.124205 BFGS: 133 01:48:47 -2683.105761 0.126870 BFGS: 134 01:48:52 -2683.126165 0.129605 BFGS: 135 01:48:59 -2683.146570 0.132414 BFGS: 136 01:49:06 -2683.166960 0.135299 BFGS: 137 01:49:10 -2683.187326 0.138254 BFGS: 138 01:49:13 -2683.207645 0.141285 BFGS: 139 01:49:20 -2683.227903 0.144383 BFGS: 140 01:49:30 -2683.248086 0.147539 BFGS: 141 01:49:42 -2683.268184 0.150840 BFGS: 142 01:49:51 -2683.288188 0.154644 BFGS: 143 01:50:01 -2683.308091 0.158391 BFGS: 144 01:50:11 -2683.327886 0.162080 BFGS: 145 01:50:23 -2683.347570 0.165709 BFGS: 146 01:50:31 -2683.367140 0.169279 BFGS: 147 01:50:42 -2683.386597 0.172791 BFGS: 148 01:50:47 -2683.405941 0.176243 BFGS: 149 01:50:50 -2683.425176 0.179636 BFGS: 150 01:50:56 -2683.444308 0.182972 BFGS: 151 01:51:10 -2683.463342 0.186250 BFGS: 152 01:51:22 -2683.482287 0.189473 BFGS: 153 01:51:30 -2683.501152 0.192642 BFGS: 154 01:51:40 -2683.519943 0.195757 BFGS: 155 01:51:47 -2683.538672 0.198822 BFGS: 156 01:51:51 -2683.557346 0.201836 BFGS: 157 01:51:54 -2683.575974 0.204800 BFGS: 158 01:51:58 -2683.594564 0.207715 BFGS: 159 01:52:06 -2683.613121 0.210581 BFGS: 160 01:52:16 -2683.631651 0.213396 BFGS: 161 01:52:29 -2683.650160 0.216160 BFGS: 162 01:52:43 -2683.668650 0.218871 BFGS: 163 01:52:54 -2683.687126 0.221528 BFGS: 164 01:53:00 -2683.705587 0.224126 BFGS: 165 01:53:09 -2683.724034 0.226664 BFGS: 166 01:53:16 -2683.742468 0.229137 BFGS: 167 01:53:21 -2683.760888 0.231543 BFGS: 168 01:53:25 -2683.779292 0.233874 BFGS: 169 01:53:31 -2683.797679 0.236129 BFGS: 170 01:53:34 -2683.816046 0.238299 BFGS: 171 01:53:42 -2683.834391 0.240379 BFGS: 172 01:53:47 -2683.852709 0.242361 BFGS: 173 01:53:52 -2683.870998 0.244239 BFGS: 174 01:53:59 -2683.889254 0.246004 BFGS: 175 01:54:03 -2683.907472 0.247646 BFGS: 176 01:54:06 -2683.925650 0.249155 BFGS: 177 01:54:09 -2683.943782 0.250518 BFGS: 178 01:54:12 -2683.961864 0.251722 BFGS: 179 01:54:15 -2683.979893 0.252754 BFGS: 180 01:54:18 -2683.997865 0.253597 BFGS: 181 01:54:21 -2684.015775 0.254233 BFGS: 182 01:54:24 -2684.033621 0.254640 BFGS: 183 01:54:26 -2684.051399 0.254797 BFGS: 184 01:54:29 -2684.069106 0.254674 BFGS: 185 01:54:32 -2684.086740 0.254243 BFGS: 186 01:54:35 -2684.104299 0.253467 BFGS: 187 01:54:38 -2684.121783 0.252304 BFGS: 188 01:54:40 -2684.139326 0.250705 BFGS: 189 01:54:43 -2684.156210 0.249969 BFGS: 190 01:54:45 -2684.174146 0.249540 BFGS: 191 01:54:48 -2684.198078 0.220014 BFGS: 192 01:54:51 -2684.220048 0.217226 BFGS: 193 01:54:54 -2684.240574 0.220350 BFGS: 194 01:54:57 -2684.259870 0.224124 BFGS: 195 01:54:59 -2684.278176 0.226641 BFGS: 196 01:55:02 -2684.295748 0.227089 BFGS: 197 01:55:04 -2684.312833 0.225046 BFGS: 198 01:55:07 -2684.329669 0.220221 BFGS: 199 01:55:09 -2684.346475 0.212346 BFGS: 200 01:55:12 -2684.363608 0.201111 BFGS: 201 01:55:14 -2684.380682 0.189145 BFGS: 202 01:55:17 -2684.398090 0.180793 BFGS: 203 01:55:19 -2684.415984 0.180728 BFGS: 204 01:55:22 -2684.434556 0.179231 BFGS: 205 01:55:24 -2684.454053 0.175652 BFGS: 206 01:55:27 -2684.474859 0.168878 BFGS: 207 01:55:29 -2684.497800 0.156246 BFGS: 208 01:55:33 -2684.516245 0.135557 BFGS: 209 01:55:38 -2684.514835 0.122963 BFGS: 210 01:55:49 -2684.505342 0.114386 BFGS: 211 01:55:59 -2684.494147 0.109174 BFGS: 212 01:56:06 -2684.482303 0.104964 BFGS: 213 01:56:11 -2684.470298 0.100851 BFGS: 214 01:56:22 -2684.458411 0.096522 BFGS: 215 01:56:29 -2684.446751 0.091968 BFGS: 216 01:56:36 -2684.435097 0.102397 BFGS: 217 01:56:42 -2684.434206 0.118959 BFGS: 218 01:56:49 -2684.444250 0.131221 BFGS: 219 01:56:57 -2684.457990 0.142269 BFGS: 220 01:57:03 -2684.465236 0.147500 BFGS: 221 01:57:11 -2684.472366 0.154450 BFGS: 222 01:57:16 -2684.472247 0.154509 BFGS: 223 01:57:19 -2684.471326 0.154364 BFGS: 224 01:57:22 -2684.470733 0.154255 BFGS: 225 01:57:24 -2684.468836 0.154504 BFGS: 226 01:57:27 -2684.466098 0.156424 BFGS: 227 01:57:30 -2684.461497 0.163122 BFGS: 228 01:57:32 -2684.456931 0.175459 BFGS: 229 01:57:35 -2684.455360 0.187673 BFGS: 230 01:57:38 -2684.456658 0.192323 BFGS: 231 01:57:40 -2684.458183 0.192937 BFGS: 232 01:57:43 -2684.460237 0.192872 BFGS: 233 01:57:45 -2684.463086 0.192241 BFGS: 234 01:57:48 -2684.468063 0.190676 BFGS: 235 01:57:51 -2684.475429 0.186232 BFGS: 236 01:57:53 -2684.486410 0.174294 BFGS: 237 01:57:55 -2684.499211 0.146541 BFGS: 238 01:57:59 -2684.505736 0.093985 BFGS: 239 01:58:01 -2684.499928 0.060284 BFGS: 240 01:58:05 -2684.491237 0.041500 BFGS: 241 01:58:09 -2684.480997 0.037267 BFGS: 242 01:58:12 -2684.469461 0.032335 BFGS: 243 01:58:18 -2684.456824 0.034089 BFGS: 244 01:58:28 -2684.454080 0.036138 BFGS: 245 01:58:37 -2684.445293 0.042190 BFGS: 246 01:58:43 -2684.441064 0.044481 BFGS: 247 01:58:46 -2684.432272 0.045852 BFGS: 248 01:58:49 -2684.429678 0.040629 BFGS: 249 01:58:55 -2684.425085 0.040895 BFGS: 250 01:59:01 -2684.443179 0.026035 BFGS: 251 01:59:04 -2684.452487 0.010865 BFGS: 252 01:59:07 -2684.451290 0.011850 BFGS: 253 01:59:11 -2684.448733 0.013912 BFGS: 254 01:59:16 -2684.448596 0.013995 BFGS: 255 01:59:20 -2684.445005 0.015848 BFGS: 256 01:59:23 -2684.441164 0.017128 BFGS: 257 01:59:26 -2684.434157 0.017321 BFGS: 258 01:59:28 -2684.427498 0.013862 BFGS: 259 01:59:31 -2684.425634 0.006719 BFGS: 260 01:59:33 -2684.429164 0.001289 BFGS: 261 01:59:36 -2684.431795 0.000156 BFGS: 262 01:59:38 -2684.432294 0.000039 BFGS: 263 01:59:41 -2684.432314 0.000003 BFGS: 264 01:59:43 -2684.432313 0.000000 BFGS: 265 01:59:46 -2684.432313 0.000000 BFGS: 266 01:59:48 -2684.432313 0.000000 BFGS: 267 01:59:51 -2684.432314 0.000000 BFGS: 268 01:59:53 -2684.432314 0.000000 BFGS: 269 01:59:56 -2684.432314 0.000000 BFGS: 270 01:59:58 -2684.432314 0.000000 BFGS: 271 02:00:01 -2684.432313 0.000000 BFGS: 272 02:00:03 -2684.432314 0.000000 BFGS: 273 02:00:06 -2684.432313 0.000000 BFGS: 274 02:00:08 -2684.432313 0.000000 BFGS: 275 02:00:11 -2684.432313 0.000000 BFGS: 276 02:00:13 -2684.432308 0.000003 BFGS: 277 02:00:16 -2684.432313 0.000000 BFGS: 278 02:00:18 -2684.432313 0.000000 BFGS: 279 02:00:21 -2684.432313 0.000000 BFGS: 280 02:00:24 -2684.432312 0.000000 BFGS: 281 02:00:26 -2684.432313 0.000000 BFGS: 282 02:00:29 -2684.432313 0.000000 BFGS: 283 02:00:31 -2684.432313 0.000001 BFGS: 284 02:00:34 -2684.432313 0.000000 BFGS: 285 02:00:36 -2684.432313 0.000000 BFGS: 286 02:00:39 -2684.432313 0.000000 BFGS: 287 02:00:41 -2684.432314 0.000001 BFGS: 288 02:00:44 -2684.432313 0.000000 BFGS: 289 02:00:46 -2684.432313 0.000000 BFGS: 290 02:00:48 -2684.432313 0.000000 BFGS: 291 02:00:51 -2684.432313 0.000000 BFGS: 292 02:00:53 -2684.432314 0.000000 BFGS: 293 02:00:55 -2684.432313 0.000000 BFGS: 294 02:00:57 -2684.432313 0.000000 BFGS: 295 02:01:00 -2684.432313 0.000000 BFGS: 296 02:01:02 -2684.432313 0.000000 BFGS: 297 02:01:05 -2684.432313 0.000000 BFGS: 298 02:01:07 -2684.432314 0.000000 BFGS: 299 02:01:09 -2684.432313 0.000000 BFGS: 300 02:01:12 -2684.432313 0.000000 BFGS: 301 02:01:15 -2684.432313 0.000000 BFGS: 302 02:01:17 -2684.432313 0.000000 BFGS: 303 02:01:19 -2684.432313 0.000000 BFGS: 304 02:01:22 -2684.432313 0.000000 BFGS: 305 02:01:24 -2684.432313 0.000000 BFGS: 306 02:01:26 -2684.432313 0.000000 BFGS: 307 02:01:29 -2684.432313 0.000000 BFGS: 308 02:01:31 -2684.432314 0.000000 BFGS: 309 02:01:34 -2684.432313 0.000000 BFGS: 310 02:01:36 -2684.432313 0.000000 BFGS: 311 02:01:39 -2684.432313 0.000000 BFGS: 312 02:01:41 -2684.432313 0.000000 BFGS: 313 02:01:43 -2684.432313 0.000000 BFGS: 314 02:01:46 -2684.432314 0.000000 BFGS: 315 02:01:48 -2684.432314 0.000000 BFGS: 316 02:01:51 -2684.432313 0.000000 BFGS: 317 02:01:53 -2684.432313 0.000000 BFGS: 318 02:01:55 -2684.432313 0.000000 BFGS: 319 02:01:58 -2684.432313 0.000000 BFGS: 320 02:02:00 -2684.432313 0.000000 BFGS: 321 02:02:02 -2684.432313 0.000000 BFGS: 322 02:02:05 -2684.432313 0.000000 BFGS: 323 02:02:07 -2684.432314 0.000000 BFGS: 324 02:02:10 -2684.432313 0.000000 BFGS: 325 02:02:12 -2684.432313 0.000000 BFGS: 326 02:02:14 -2684.432314 0.000000 BFGS: 327 02:02:17 -2684.432313 0.000000 BFGS: 328 02:02:19 -2684.432313 0.000000 BFGS: 329 02:02:21 -2684.432313 0.000000 Minimization converged after 329 steps. Maximum force component: 6.392648068218732e-09 eV/Angstrom Maximum stress component: 4.83928175356017e-10 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', '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', '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', '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', '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', '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', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.95392898 0.95392898 0.95392898] [0.04607102 0.54607102 0.45392898] [0.54607102 0.45392898 0.04607102] ... [0.30733408 0.30733408 0.49544188] [0.30733408 0.99544188 0.80733408] [0.99544188 0.30733408 0.80733408]] cellpar = Cell([[19.545757629629037, 7.07925340819506e-32, 1.2523678757894539e-31], [-1.2874627086156298e-31, 19.545757629629037, -3.2988104834260416e-18], [2.2222686844743239e-32, -3.2988104834260478e-18, 19.545757629629037]]) forces = [[-3.46348880e-09 -3.46348880e-09 -3.46348880e-09] [ 3.46348880e-09 3.46348880e-09 -3.46348880e-09] [ 3.46348880e-09 -3.46348880e-09 3.46348880e-09] ... [-6.10722373e-10 -6.10722373e-10 -2.36183617e-09] [-6.10722373e-10 -2.36183617e-09 -6.10722373e-10] [-2.36183617e-09 -6.10722373e-10 -6.10722373e-10]] stress = [-4.83928175e-10 -4.83928175e-10 -4.83928175e-10 1.19267778e-25 2.20254170e-32 1.18751663e-48] energy per atom = -6.483477861076824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0