element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 20:09:30 -1796.280263 5.527362 BFGS: 1 20:09:32 -1806.447886 3.032713 BFGS: 2 20:09:33 -1811.340375 1.179791 BFGS: 3 20:09:35 -1811.856112 0.426396 BFGS: 4 20:09:37 -1811.917423 0.432899 BFGS: 5 20:09:39 -1812.026912 0.394580 BFGS: 6 20:09:41 -1812.143341 0.423299 BFGS: 7 20:09:42 -1812.262349 0.414159 BFGS: 8 20:09:43 -1812.315467 0.294217 BFGS: 9 20:09:45 -1812.338539 0.285480 BFGS: 10 20:09:46 -1812.357086 0.278657 BFGS: 11 20:09:48 -1812.385662 0.275837 BFGS: 12 20:09:50 -1812.411029 0.281859 BFGS: 13 20:09:53 -1812.431196 0.293329 BFGS: 14 20:09:55 -1812.452928 0.304961 BFGS: 15 20:09:57 -1812.480082 0.314038 BFGS: 16 20:09:58 -1812.507551 0.316775 BFGS: 17 20:09:59 -1812.531238 0.315184 BFGS: 18 20:10:00 -1812.554091 0.312385 BFGS: 19 20:10:00 -1812.575956 0.309995 BFGS: 20 20:10:01 -1812.595380 0.308540 BFGS: 21 20:10:04 -1812.618574 0.308092 BFGS: 22 20:10:07 -1812.639457 0.308437 BFGS: 23 20:10:08 -1812.661282 0.309260 BFGS: 24 20:10:10 -1812.680308 0.310335 BFGS: 25 20:10:11 -1812.701307 0.311728 BFGS: 26 20:10:12 -1812.717419 0.313118 BFGS: 27 20:10:12 -1812.737075 0.314678 BFGS: 28 20:10:13 -1812.757507 0.316298 BFGS: 29 20:10:14 -1812.776552 0.317902 BFGS: 30 20:10:15 -1812.792573 0.319446 BFGS: 31 20:10:16 -1812.811579 0.321063 BFGS: 32 20:10:16 -1812.832950 0.322793 BFGS: 33 20:10:16 -1812.850056 0.324373 BFGS: 34 20:10:16 -1812.868494 0.326003 BFGS: 35 20:10:17 -1812.886880 0.327638 BFGS: 36 20:10:18 -1812.907630 0.329482 BFGS: 37 20:10:18 -1812.927046 0.331220 BFGS: 38 20:10:19 -1812.944905 0.332898 BFGS: 39 20:10:20 -1812.962625 0.334591 BFGS: 40 20:10:21 -1812.979149 0.336296 BFGS: 41 20:10:23 -1812.997093 0.338089 BFGS: 42 20:10:25 -1813.014226 0.339837 BFGS: 43 20:10:27 -1813.031459 0.341677 BFGS: 44 20:10:29 -1813.048822 0.343544 BFGS: 45 20:10:30 -1813.064520 0.345356 BFGS: 46 20:10:32 -1813.081139 0.347188 BFGS: 47 20:10:33 -1813.098609 0.349099 BFGS: 48 20:10:36 -1813.115962 0.350996 BFGS: 49 20:10:38 -1813.132597 0.352902 BFGS: 50 20:10:40 -1813.150858 0.354953 BFGS: 51 20:10:42 -1813.167651 0.356924 BFGS: 52 20:10:43 -1813.181755 0.358802 BFGS: 53 20:10:44 -1813.195492 0.360734 BFGS: 54 20:10:46 -1813.212963 0.362820 BFGS: 55 20:10:47 -1813.227316 0.364770 BFGS: 56 20:10:50 -1813.241560 0.366707 BFGS: 57 20:10:51 -1813.255786 0.368725 BFGS: 58 20:10:52 -1813.272915 0.370824 BFGS: 59 20:10:54 -1813.286652 0.372763 BFGS: 60 20:10:54 -1813.301347 0.374736 BFGS: 61 20:10:55 -1813.313530 0.376658 BFGS: 62 20:10:56 -1813.327771 0.378599 BFGS: 63 20:10:57 -1813.340218 0.380536 BFGS: 64 20:10:58 -1813.351610 0.382394 BFGS: 65 20:10:59 -1813.365375 0.384351 BFGS: 66 20:11:00 -1813.378932 0.386289 BFGS: 67 20:11:00 -1813.391221 0.388123 BFGS: 68 20:11:01 -1813.403202 0.389927 BFGS: 69 20:11:02 -1813.420283 0.391946 BFGS: 70 20:11:03 -1813.431943 0.393706 BFGS: 71 20:11:04 -1813.443583 0.395428 BFGS: 72 20:11:06 -1813.455000 0.397117 BFGS: 73 20:11:08 -1813.466273 0.398771 BFGS: 74 20:11:10 -1813.477534 0.400390 BFGS: 75 20:11:12 -1813.488747 0.401973 BFGS: 76 20:11:15 -1813.499778 0.403519 BFGS: 77 20:11:16 -1813.510851 0.405025 BFGS: 78 20:11:18 -1813.520406 0.406476 BFGS: 79 20:11:22 -1813.532810 0.407961 BFGS: 80 20:11:27 -1813.543802 0.409349 BFGS: 81 20:11:34 -1813.556116 0.410758 BFGS: 82 20:11:39 -1813.566972 0.412053 BFGS: 83 20:11:42 -1813.577053 0.413301 BFGS: 84 20:11:45 -1813.586570 0.414521 BFGS: 85 20:11:48 -1813.598690 0.415748 BFGS: 86 20:11:51 -1813.609750 0.416891 BFGS: 87 20:11:55 -1813.620821 0.417991 BFGS: 88 20:11:59 -1813.632456 0.419088 BFGS: 89 20:12:01 -1813.644714 0.420172 BFGS: 90 20:12:02 -1813.655825 0.421156 BFGS: 91 20:12:06 -1813.668255 0.422184 BFGS: 92 20:12:10 -1813.679661 0.423103 BFGS: 93 20:12:13 -1813.689750 0.424017 BFGS: 94 20:12:15 -1813.701256 0.424865 BFGS: 95 20:12:16 -1813.713896 0.425749 BFGS: 96 20:12:18 -1813.726636 0.426604 BFGS: 97 20:12:19 -1813.739466 0.427443 BFGS: 98 20:12:20 -1813.749813 0.428166 BFGS: 99 20:12:23 -1813.761678 0.428869 BFGS: 100 20:12:26 -1813.772371 0.429520 BFGS: 101 20:12:29 -1813.785817 0.430158 BFGS: 102 20:12:32 -1813.797917 0.430761 BFGS: 103 20:12:36 -1813.811309 0.431428 BFGS: 104 20:12:40 -1813.823653 0.431981 BFGS: 105 20:12:44 -1813.836722 0.432549 BFGS: 106 20:12:44 -1813.853330 0.433241 BFGS: 107 20:12:47 -1813.868273 0.433852 BFGS: 108 20:12:47 -1813.880812 0.434317 BFGS: 109 20:12:48 -1813.893404 0.434760 BFGS: 110 20:12:48 -1813.904785 0.435180 BFGS: 111 20:12:49 -1813.917567 0.435582 BFGS: 112 20:12:50 -1813.930456 0.435962 BFGS: 113 20:12:51 -1813.943404 0.436318 BFGS: 114 20:12:51 -1813.956430 0.436655 BFGS: 115 20:12:53 -1813.968427 0.436969 BFGS: 116 20:12:56 -1813.981418 0.437320 BFGS: 117 20:12:59 -1813.994647 0.437602 BFGS: 118 20:13:00 -1814.007880 0.437866 BFGS: 119 20:13:00 -1814.022324 0.438195 BFGS: 120 20:13:02 -1814.036713 0.438469 BFGS: 121 20:13:03 -1814.050826 0.438721 BFGS: 122 20:13:05 -1814.065405 0.438976 BFGS: 123 20:13:07 -1814.078899 0.439145 BFGS: 124 20:13:09 -1814.093623 0.439362 BFGS: 125 20:13:11 -1814.108611 0.439561 BFGS: 126 20:13:13 -1814.123938 0.439848 BFGS: 127 20:13:14 -1814.137711 0.439974 BFGS: 128 20:13:15 -1814.152822 0.440161 BFGS: 129 20:13:16 -1814.167837 0.440336 BFGS: 130 20:13:18 -1814.181754 0.440413 BFGS: 131 20:13:21 -1814.197416 0.440542 BFGS: 132 20:13:24 -1814.211455 0.440590 BFGS: 133 20:13:27 -1814.225493 0.440616 BFGS: 134 20:13:30 -1814.239544 0.440629 BFGS: 135 20:13:30 -1814.252569 0.440625 BFGS: 136 20:13:31 -1814.266704 0.440609 BFGS: 137 20:13:31 -1814.281985 0.440638 BFGS: 138 20:13:31 -1814.297348 0.440669 BFGS: 139 20:13:32 -1814.314017 0.440734 BFGS: 140 20:13:32 -1814.326976 0.440650 BFGS: 141 20:13:32 -1814.341186 0.440562 BFGS: 142 20:13:32 -1814.355509 0.440461 BFGS: 143 20:13:32 -1814.369963 0.440349 BFGS: 144 20:13:33 -1814.384406 0.440222 BFGS: 145 20:13:33 -1814.398918 0.440084 BFGS: 146 20:13:34 -1814.415663 0.440087 BFGS: 147 20:13:34 -1814.430068 0.439932 BFGS: 148 20:13:35 -1814.444463 0.439759 BFGS: 149 20:13:36 -1814.460138 0.439599 BFGS: 150 20:13:36 -1814.474689 0.439393 BFGS: 151 20:13:37 -1814.490245 0.439288 BFGS: 152 20:13:37 -1814.506240 0.439113 BFGS: 153 20:13:38 -1814.522083 0.438968 BFGS: 154 20:13:39 -1814.536733 0.438723 BFGS: 155 20:13:39 -1814.552707 0.438505 BFGS: 156 20:13:40 -1814.567418 0.438231 BFGS: 157 20:13:42 -1814.582840 0.437964 BFGS: 158 20:13:42 -1814.597569 0.437663 BFGS: 159 20:13:43 -1814.613053 0.437357 BFGS: 160 20:13:44 -1814.630406 0.437130 BFGS: 161 20:13:45 -1814.645041 0.436773 BFGS: 162 20:13:45 -1814.659943 0.436423 BFGS: 163 20:13:46 -1814.676024 0.436149 BFGS: 164 20:13:46 -1814.690897 0.435770 BFGS: 165 20:13:46 -1814.705780 0.435381 BFGS: 166 20:13:46 -1814.721743 0.435018 BFGS: 167 20:13:46 -1814.736630 0.434608 BFGS: 168 20:13:47 -1814.751552 0.434183 BFGS: 169 20:13:47 -1814.766459 0.433743 BFGS: 170 20:13:47 -1814.781403 0.433292 BFGS: 171 20:13:47 -1814.797762 0.432852 BFGS: 172 20:13:48 -1814.812720 0.432374 BFGS: 173 20:13:48 -1814.828786 0.431954 BFGS: 174 20:13:48 -1814.843801 0.431456 BFGS: 175 20:13:49 -1814.869346 0.431498 BFGS: 176 20:13:49 -1814.885313 0.431057 BFGS: 177 20:13:50 -1814.901407 0.430605 BFGS: 178 20:13:51 -1814.916382 0.430068 BFGS: 179 20:13:51 -1814.931392 0.429511 BFGS: 180 20:13:52 -1814.946401 0.428940 BFGS: 181 20:13:53 -1814.961688 0.428358 BFGS: 182 20:13:53 -1814.976711 0.427761 BFGS: 183 20:13:54 -1814.993144 0.427190 BFGS: 184 20:13:55 -1815.008192 0.426565 BFGS: 185 20:13:56 -1815.023245 0.425926 BFGS: 186 20:13:58 -1815.038304 0.425274 BFGS: 187 20:13:59 -1815.054712 0.424684 BFGS: 188 20:14:02 -1815.070407 0.424042 BFGS: 189 20:14:04 -1815.086684 0.423330 BFGS: 190 20:14:05 -1815.102362 0.422659 BFGS: 191 20:14:07 -1815.118821 0.422028 BFGS: 192 20:14:09 -1815.136487 0.421329 BFGS: 193 20:14:10 -1815.151605 0.420586 BFGS: 194 20:14:12 -1815.166009 0.419825 BFGS: 195 20:14:15 -1815.181157 0.419054 BFGS: 196 20:14:17 -1815.196206 0.418265 BFGS: 197 20:14:18 -1815.211222 0.417462 BFGS: 198 20:14:20 -1815.227425 0.416726 BFGS: 199 20:14:21 -1815.242484 0.415896 BFGS: 200 20:14:22 -1815.258766 0.415114 BFGS: 201 20:14:23 -1815.276333 0.414337 BFGS: 202 20:14:25 -1815.293635 0.413516 BFGS: 203 20:14:25 -1815.308688 0.412638 BFGS: 204 20:14:26 -1815.326277 0.411864 BFGS: 205 20:14:27 -1815.341160 0.410960 BFGS: 206 20:14:28 -1815.357584 0.410067 BFGS: 207 20:14:30 -1815.373745 0.409206 BFGS: 208 20:14:34 -1815.388808 0.408261 BFGS: 209 20:14:36 -1815.403893 0.407301 BFGS: 210 20:14:37 -1815.419611 0.406329 BFGS: 211 20:14:38 -1815.437058 0.405481 BFGS: 212 20:14:39 -1815.451990 0.404484 BFGS: 213 20:14:39 -1815.465560 0.403467 BFGS: 214 20:14:41 -1815.481663 0.402507 BFGS: 215 20:14:43 -1815.496505 0.401439 BFGS: 216 20:14:44 -1815.511471 0.400380 BFGS: 217 20:14:44 -1815.528887 0.399456 BFGS: 218 20:14:45 -1815.546012 0.398469 BFGS: 219 20:14:46 -1815.560985 0.397371 BFGS: 220 20:14:49 -1815.577211 0.396337 BFGS: 221 20:14:50 -1815.594247 0.395264 BFGS: 222 20:14:50 -1815.610488 0.394202 BFGS: 223 20:14:51 -1815.625213 0.393013 BFGS: 224 20:14:52 -1815.642511 0.391915 BFGS: 225 20:14:52 -1815.657282 0.390720 BFGS: 226 20:14:53 -1815.671977 0.389511 BFGS: 227 20:14:54 -1815.688067 0.388311 BFGS: 228 20:14:54 -1815.704018 0.387132 BFGS: 229 20:14:55 -1815.719487 0.385928 BFGS: 230 20:14:55 -1815.736729 0.384726 BFGS: 231 20:14:56 -1815.751438 0.383445 BFGS: 232 20:14:57 -1815.767213 0.382233 BFGS: 233 20:14:58 -1815.783207 0.381012 BFGS: 234 20:14:59 -1815.799892 0.380865 BFGS: 235 20:14:59 -1815.815691 0.381853 BFGS: 236 20:15:00 -1815.831772 0.382822 BFGS: 237 20:15:01 -1815.847533 0.383816 BFGS: 238 20:15:01 -1815.864432 0.384772 BFGS: 239 20:15:02 -1815.879013 0.385674 BFGS: 240 20:15:02 -1815.893464 0.386564 BFGS: 241 20:15:02 -1815.910750 0.387428 BFGS: 242 20:15:02 -1815.925263 0.388294 BFGS: 243 20:15:02 -1815.939810 0.389139 BFGS: 244 20:15:02 -1815.955573 0.389976 BFGS: 245 20:15:02 -1815.972748 0.390826 BFGS: 246 20:15:03 -1815.988525 0.391617 BFGS: 247 20:15:03 -1816.005114 0.392452 BFGS: 248 20:15:03 -1816.019526 0.393255 BFGS: 249 20:15:03 -1816.035099 0.394028 BFGS: 250 20:15:03 -1816.050823 0.394798 BFGS: 251 20:15:03 -1816.065175 0.395554 BFGS: 252 20:15:03 -1816.081013 0.396286 BFGS: 253 20:15:03 -1816.096515 0.397009 BFGS: 254 20:15:03 -1816.108999 0.397634 BFGS: 255 20:15:03 -1816.124625 0.398326 BFGS: 256 20:15:04 -1816.140105 0.399016 BFGS: 257 20:15:04 -1816.155581 0.399700 BFGS: 258 20:15:04 -1816.169645 0.400337 BFGS: 259 20:15:04 -1816.185007 0.400963 BFGS: 260 20:15:04 -1816.200114 0.401561 BFGS: 261 20:15:04 -1816.215505 0.402181 BFGS: 262 20:15:04 -1816.230581 0.402781 BFGS: 263 20:15:04 -1816.245653 0.403343 BFGS: 264 20:15:04 -1816.263502 0.403956 BFGS: 265 20:15:05 -1816.277288 0.404484 BFGS: 266 20:15:05 -1816.292151 0.405000 BFGS: 267 20:15:05 -1816.308420 0.405534 BFGS: 268 20:15:06 -1816.322225 0.405986 BFGS: 269 20:15:07 -1816.337338 0.406480 BFGS: 270 20:15:08 -1816.350935 0.406912 BFGS: 271 20:15:09 -1816.368375 0.407407 BFGS: 272 20:15:11 -1816.381946 0.407838 BFGS: 273 20:15:13 -1816.395492 0.408208 BFGS: 274 20:15:16 -1816.411024 0.408621 BFGS: 275 20:15:18 -1816.426992 0.409005 BFGS: 276 20:15:19 -1816.441400 0.409345 BFGS: 277 20:15:20 -1816.456250 0.409650 BFGS: 278 20:15:21 -1816.470670 0.409953 BFGS: 279 20:15:23 -1816.484023 0.410228 BFGS: 280 20:15:26 -1816.497404 0.410461 BFGS: 281 20:15:29 -1816.513112 0.410693 BFGS: 282 20:15:30 -1816.529071 0.410878 BFGS: 283 20:15:31 -1816.542189 0.411048 BFGS: 284 20:15:32 -1816.555387 0.411209 BFGS: 285 20:15:32 -1816.568460 0.411347 BFGS: 286 20:15:33 -1816.581598 0.411460 BFGS: 287 20:15:33 -1816.594549 0.411553 BFGS: 288 20:15:34 -1816.609962 0.411631 BFGS: 289 20:15:34 -1816.623957 0.411727 BFGS: 290 20:15:34 -1816.637783 0.411763 BFGS: 291 20:15:34 -1816.655005 0.411829 BFGS: 292 20:15:34 -1816.667698 0.411836 BFGS: 293 20:15:34 -1816.681072 0.411816 BFGS: 294 20:15:35 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BFGS: 9930 22:40:31 -1828.603480 0.000001 BFGS: 9931 22:40:31 -1828.603498 0.000000 BFGS: 9932 22:40:31 -1828.603498 0.000001 BFGS: 9933 22:40:31 -1828.603478 0.000001 BFGS: 9934 22:40:32 -1828.603501 0.000000 BFGS: 9935 22:40:32 -1828.603497 0.000000 BFGS: 9936 22:40:32 -1828.603495 0.000000 BFGS: 9937 22:40:32 -1828.603504 0.000000 BFGS: 9938 22:40:32 -1828.603474 0.000001 BFGS: 9939 22:40:32 -1828.603496 0.000000 BFGS: 9940 22:40:32 -1828.603503 0.000000 BFGS: 9941 22:40:33 -1828.603499 0.000000 BFGS: 9942 22:40:33 -1828.603477 0.000001 BFGS: 9943 22:40:33 -1828.603499 0.000000 BFGS: 9944 22:40:33 -1828.603499 0.000000 BFGS: 9945 22:40:33 -1828.603498 0.000001 BFGS: 9946 22:40:33 -1828.603480 0.000001 BFGS: 9947 22:40:33 -1828.603499 0.000000 BFGS: 9948 22:40:34 -1828.603501 0.000000 BFGS: 9949 22:40:34 -1828.603495 0.000000 BFGS: 9950 22:40:34 -1828.603477 0.000001 BFGS: 9951 22:40:34 -1828.603502 0.000000 BFGS: 9952 22:40:34 -1828.603496 0.000001 BFGS: 9953 22:40:34 -1828.603501 0.000000 BFGS: 9954 22:40:34 -1828.603495 0.000000 BFGS: 9955 22:40:35 -1828.603482 0.000001 BFGS: 9956 22:40:35 -1828.603496 0.000000 BFGS: 9957 22:40:35 -1828.603499 0.000000 BFGS: 9958 22:40:35 -1828.603501 0.000000 BFGS: 9959 22:40:35 -1828.603475 0.000001 BFGS: 9960 22:40:35 -1828.603501 0.000000 BFGS: 9961 22:40:35 -1828.603498 0.000000 BFGS: 9962 22:40:36 -1828.603501 0.000000 BFGS: 9963 22:40:36 -1828.603476 0.000001 BFGS: 9964 22:40:36 -1828.603496 0.000000 BFGS: 9965 22:40:36 -1828.603501 0.000000 BFGS: 9966 22:40:36 -1828.603498 0.000000 BFGS: 9967 22:40:36 -1828.603478 0.000001 BFGS: 9968 22:40:37 -1828.603497 0.000000 BFGS: 9969 22:40:37 -1828.603502 0.000000 BFGS: 9970 22:40:37 -1828.603496 0.000000 BFGS: 9971 22:40:37 -1828.603504 0.000000 BFGS: 9972 22:40:37 -1828.603473 0.000001 BFGS: 9973 22:40:37 -1828.603499 0.000000 BFGS: 9974 22:40:38 -1828.603499 0.000000 BFGS: 9975 22:40:38 -1828.603498 0.000000 BFGS: 9976 22:40:38 -1828.603478 0.000001 BFGS: 9977 22:40:38 -1828.603499 0.000000 BFGS: 9978 22:40:38 -1828.603503 0.000000 BFGS: 9979 22:40:38 -1828.603496 0.000000 BFGS: 9980 22:40:38 -1828.603478 0.000001 BFGS: 9981 22:40:38 -1828.603499 0.000000 BFGS: 9982 22:40:38 -1828.603497 0.000000 BFGS: 9983 22:40:39 -1828.603496 0.000000 BFGS: 9984 22:40:39 -1828.603481 0.000001 BFGS: 9985 22:40:39 -1828.603497 0.000000 BFGS: 9986 22:40:39 -1828.603499 0.000000 BFGS: 9987 22:40:39 -1828.603501 0.000000 BFGS: 9988 22:40:39 -1828.603476 0.000001 BFGS: 9989 22:40:39 -1828.603499 0.000000 BFGS: 9990 22:40:39 -1828.603501 0.000000 BFGS: 9991 22:40:40 -1828.603496 0.000000 BFGS: 9992 22:40:40 -1828.603480 0.000001 BFGS: 9993 22:40:40 -1828.603496 0.000000 BFGS: 9994 22:40:40 -1828.603497 0.000000 BFGS: 9995 22:40:40 -1828.603502 0.000000 BFGS: 9996 22:40:41 -1828.603500 0.000000 BFGS: 9997 22:40:41 -1828.603476 0.000001 BFGS: 9998 22:40:41 -1828.603498 0.000000 BFGS: 9999 22:40:41 -1828.603500 0.000000 BFGS: 10000 22:40:41 -1828.603499 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2811705415467853e-07 eV/Angstrom Maximum stress component: 1.1379882183515975e-08 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', '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 = [[4.67470521e-01 1.53514465e-32 7.90897436e-01] [5.32529479e-01 0.00000000e+00 2.09102564e-01] [9.67470521e-01 5.00000000e-01 7.90897436e-01] [3.25294793e-02 5.00000000e-01 2.09102564e-01] [1.78109490e-01 0.00000000e+00 2.35942373e-01] [8.21890510e-01 0.00000000e+00 7.64057627e-01] [6.78109490e-01 5.00000000e-01 2.35942373e-01] [3.21890510e-01 5.00000000e-01 7.64057627e-01] [9.67470521e-01 9.21086789e-34 7.74161509e-01] [3.25294790e-02 2.60974590e-33 2.25838491e-01] [4.67470521e-01 5.00000000e-01 7.74161509e-01] [5.32529479e-01 5.00000000e-01 2.25838491e-01] [3.21890507e-01 0.00000000e+00 9.21612810e-02] [6.78109493e-01 0.00000000e+00 9.07838719e-01] [8.21890507e-01 5.00000000e-01 9.21612810e-02] [1.78109493e-01 5.00000000e-01 9.07838719e-01] [1.02425115e-01 6.47370055e-02 6.86047576e-01] [8.97574885e-01 6.47370055e-02 3.13952424e-01] [6.02425115e-01 5.64737005e-01 6.86047576e-01] [3.97574885e-01 5.64737005e-01 3.13952424e-01] [8.97574885e-01 9.35262995e-01 3.13952424e-01] [1.02425115e-01 9.35262995e-01 6.86047576e-01] [3.97574885e-01 4.35262995e-01 3.13952424e-01] [6.02425115e-01 4.35262995e-01 6.86047576e-01] [1.85262990e-01 8.52425116e-01 2.76264351e-01] [8.14737010e-01 8.52425116e-01 7.23735649e-01] [6.85262990e-01 3.52425116e-01 2.76264351e-01] [3.14737010e-01 3.52425116e-01 7.23735649e-01] [8.14737010e-01 1.47574884e-01 7.23735649e-01] [1.85262990e-01 1.47574884e-01 2.76264351e-01] [3.14737010e-01 6.47574884e-01 7.23735649e-01] [6.85262990e-01 6.47574884e-01 2.76264351e-01] [2.49999988e-01 2.17470521e-01 7.41632042e-01] [7.50000012e-01 2.17470521e-01 2.58367958e-01] [7.49999988e-01 7.17470521e-01 7.41632042e-01] [2.50000012e-01 7.17470521e-01 2.58367958e-01] [7.50000012e-01 7.82529479e-01 2.58367958e-01] [2.49999988e-01 7.82529479e-01 7.41632042e-01] [2.50000012e-01 2.82529479e-01 2.58367958e-01] [7.49999988e-01 2.82529479e-01 7.41632042e-01] [3.97574886e-01 6.47370061e-02 3.90897738e-01] [6.02425114e-01 6.47370061e-02 6.09102262e-01] [8.97574886e-01 5.64737006e-01 3.90897738e-01] [1.02425114e-01 5.64737006e-01 6.09102262e-01] [6.02425114e-01 9.35262994e-01 6.09102262e-01] [3.97574886e-01 9.35262994e-01 3.90897738e-01] [1.02425114e-01 4.35262994e-01 6.09102262e-01] [8.97574886e-01 4.35262994e-01 3.90897738e-01] [3.14737003e-01 1.47574890e-01 1.46790338e-01] [6.85262997e-01 1.47574890e-01 8.53209662e-01] [8.14737003e-01 6.47574890e-01 1.46790338e-01] [1.85262997e-01 6.47574890e-01 8.53209662e-01] [6.85262997e-01 8.52425110e-01 8.53209662e-01] [3.14737003e-01 8.52425110e-01 1.46790338e-01] [1.85262997e-01 3.52425110e-01 8.53209662e-01] [8.14737003e-01 3.52425110e-01 1.46790338e-01] [2.50000004e-01 9.28109491e-01 5.85948148e-01] [7.49999996e-01 9.28109491e-01 4.14051852e-01] [7.50000004e-01 4.28109491e-01 5.85948148e-01] [2.49999996e-01 4.28109491e-01 4.14051852e-01] [7.49999996e-01 7.18905087e-02 4.14051852e-01] [2.50000004e-01 7.18905087e-02 5.85948148e-01] [2.49999996e-01 5.71890509e-01 4.14051852e-01] [7.50000004e-01 5.71890509e-01 5.85948148e-01] [4.47258114e-01 0.00000000e+00 3.17004273e-01] [5.52741886e-01 0.00000000e+00 6.82995727e-01] [9.47258114e-01 5.00000000e-01 3.17004273e-01] [5.27418858e-02 5.00000000e-01 6.82995727e-01] [5.27418857e-02 0.00000000e+00 7.11520505e-01] [9.47258114e-01 2.45623144e-33 2.88479495e-01] [5.52741886e-01 5.00000000e-01 7.11520505e-01] [4.47258114e-01 5.00000000e-01 2.88479495e-01] [1.76456455e-01 7.35435440e-02 4.48543570e-01] [8.23543545e-01 7.35435440e-02 5.51456430e-01] [6.76456455e-01 5.73543544e-01 4.48543570e-01] [3.23543545e-01 5.73543544e-01 5.51456430e-01] [8.23543545e-01 9.26456456e-01 5.51456430e-01] [1.76456455e-01 9.26456456e-01 4.48543570e-01] [3.23543545e-01 4.26456456e-01 5.51456430e-01] [6.76456455e-01 4.26456456e-01 4.48543570e-01] [2.49999994e-01 1.97258115e-01 2.35737596e-01] [7.50000006e-01 1.97258115e-01 7.64262404e-01] [7.49999994e-01 6.97258115e-01 2.35737596e-01] [2.50000006e-01 6.97258115e-01 7.64262404e-01] [7.50000006e-01 8.02741885e-01 7.64262404e-01] [2.49999994e-01 8.02741885e-01 2.35737596e-01] [2.50000006e-01 3.02741885e-01 7.64262404e-01] [7.49999994e-01 3.02741885e-01 2.35737596e-01] [3.23543543e-01 9.26456455e-01 3.01456394e-01] [6.76456457e-01 9.26456455e-01 6.98543606e-01] [8.23543543e-01 4.26456455e-01 3.01456394e-01] [1.76456457e-01 4.26456455e-01 6.98543606e-01] [6.76456457e-01 7.35435446e-02 6.98543606e-01] [3.23543543e-01 7.35435446e-02 3.01456394e-01] [1.76456457e-01 5.73543545e-01 6.98543606e-01] [8.23543543e-01 5.73543545e-01 3.01456394e-01]] cellpar = Cell([[20.362755588479335, 2.965824076553941e-19, -0.05866688792763578], [3.2199178562288117e-18, 20.072948269942657, -8.754414624971518e-17], [0.5853785589432652, -2.305104834925738e-17, 3.3733297382967407]]) forces = [[ 3.23749713e-08 6.09975583e-25 -8.93007352e-08] [-3.23749713e-08 -6.09975583e-25 8.93007352e-08] [ 3.23749713e-08 6.09975583e-25 -8.93007352e-08] [-3.23749713e-08 -6.09975583e-25 8.93007352e-08] [-3.80610316e-08 -8.62785154e-26 1.26563081e-08] [ 3.80610316e-08 8.62785154e-26 -1.26563081e-08] [-3.80610316e-08 -8.62785154e-26 1.26563081e-08] [ 3.80610316e-08 8.62785154e-26 -1.26563081e-08] [ 6.80296017e-08 -2.13616874e-25 3.12141447e-08] [-6.80296017e-08 2.13616874e-25 -3.12141447e-08] [ 6.80296017e-08 -2.13616874e-25 3.12141447e-08] [-6.80296017e-08 2.13616874e-25 -3.12141447e-08] [-1.37042906e-07 -1.55789297e-24 2.28117054e-07] [ 1.37042906e-07 1.55789297e-24 -2.28117054e-07] [-1.37042906e-07 -1.55789297e-24 2.28117054e-07] [ 1.37042906e-07 1.55789297e-24 -2.28117054e-07] [ 1.32593007e-07 1.03627153e-07 -6.59066723e-09] [-1.32593007e-07 1.03627153e-07 6.59066723e-09] [ 1.32593007e-07 1.03627153e-07 -6.59066723e-09] [-1.32593007e-07 1.03627153e-07 6.59066723e-09] [-1.32593007e-07 -1.03627153e-07 6.59066723e-09] [ 1.32593007e-07 -1.03627153e-07 -6.59066723e-09] [-1.32593007e-07 -1.03627153e-07 6.59066723e-09] [ 1.32593007e-07 -1.03627153e-07 -6.59066723e-09] [-8.39544070e-08 7.53411108e-08 1.74101833e-08] [ 8.39544070e-08 7.53411108e-08 -1.74101833e-08] [-8.39544070e-08 7.53411108e-08 1.74101833e-08] [ 8.39544070e-08 7.53411108e-08 -1.74101833e-08] [ 8.39544070e-08 -7.53411108e-08 -1.74101833e-08] [-8.39544070e-08 -7.53411108e-08 1.74101833e-08] [ 8.39544070e-08 -7.53411108e-08 -1.74101833e-08] [-8.39544070e-08 -7.53411108e-08 1.74101833e-08] [-1.54271029e-08 3.24043116e-08 6.12535205e-09] [ 1.54271029e-08 3.24043116e-08 -6.12535205e-09] [-1.54271029e-08 3.24043116e-08 6.12535205e-09] [ 1.54271029e-08 3.24043116e-08 -6.12535205e-09] [ 1.54271029e-08 -3.24043116e-08 -6.12535205e-09] [-1.54271029e-08 -3.24043116e-08 6.12535205e-09] [ 1.54271029e-08 -3.24043116e-08 -6.12535205e-09] [-1.54271029e-08 -3.24043116e-08 6.12535205e-09] [ 2.70148993e-08 6.00109290e-08 -5.69927824e-08] [-2.70148993e-08 6.00109290e-08 5.69927824e-08] [ 2.70148993e-08 6.00109290e-08 -5.69927824e-08] [-2.70148993e-08 6.00109290e-08 5.69927824e-08] [-2.70148993e-08 -6.00109290e-08 5.69927824e-08] [ 2.70148993e-08 -6.00109290e-08 -5.69927824e-08] [-2.70148993e-08 -6.00109290e-08 5.69927824e-08] [ 2.70148993e-08 -6.00109290e-08 -5.69927824e-08] [ 4.39085262e-08 -1.39862512e-08 3.75503040e-08] [-4.39085262e-08 -1.39862512e-08 -3.75503040e-08] [ 4.39085262e-08 -1.39862512e-08 3.75503040e-08] [-4.39085262e-08 -1.39862512e-08 -3.75503040e-08] [-4.39085262e-08 1.39862512e-08 -3.75503040e-08] [ 4.39085262e-08 1.39862512e-08 3.75503040e-08] [-4.39085262e-08 1.39862512e-08 -3.75503040e-08] [ 4.39085262e-08 1.39862512e-08 3.75503040e-08] [-4.54770089e-08 -3.08224068e-08 -8.72046054e-08] [ 4.54770089e-08 -3.08224068e-08 8.72046054e-08] [-4.54770089e-08 -3.08224068e-08 -8.72046054e-08] [ 4.54770089e-08 -3.08224068e-08 8.72046054e-08] [ 4.54770089e-08 3.08224068e-08 8.72046054e-08] [-4.54770089e-08 3.08224068e-08 -8.72046054e-08] [ 4.54770089e-08 3.08224068e-08 8.72046054e-08] [-4.54770089e-08 3.08224068e-08 -8.72046054e-08] [ 2.25180794e-08 -4.39050735e-26 6.40910488e-09] [-2.25180794e-08 4.39050735e-26 -6.40910488e-09] [ 2.25180794e-08 -4.39050735e-26 6.40910488e-09] [-2.25180794e-08 4.39050735e-26 -6.40910488e-09] [-4.51886357e-09 3.89837439e-25 -5.70535081e-08] [ 4.51886357e-09 -3.89837439e-25 5.70535081e-08] [-4.51886357e-09 3.89837439e-25 -5.70535081e-08] [ 4.51886357e-09 -3.89837439e-25 5.70535081e-08] [-4.80980554e-09 3.20109669e-09 1.40577661e-08] [ 4.80980554e-09 3.20109669e-09 -1.40577661e-08] [-4.80980554e-09 3.20109669e-09 1.40577661e-08] [ 4.80980554e-09 3.20109669e-09 -1.40577661e-08] [ 4.80980554e-09 -3.20109669e-09 -1.40577661e-08] [-4.80980554e-09 -3.20109669e-09 1.40577661e-08] [ 4.80980554e-09 -3.20109669e-09 -1.40577661e-08] [-4.80980554e-09 -3.20109669e-09 1.40577661e-08] [ 1.14339296e-08 1.99960541e-09 5.46839372e-09] [-1.14339296e-08 1.99960541e-09 -5.46839372e-09] [ 1.14339296e-08 1.99960541e-09 5.46839372e-09] [-1.14339296e-08 1.99960541e-09 -5.46839372e-09] [-1.14339296e-08 -1.99960541e-09 -5.46839372e-09] [ 1.14339296e-08 -1.99960541e-09 5.46839372e-09] [-1.14339296e-08 -1.99960541e-09 -5.46839372e-09] [ 1.14339296e-08 -1.99960541e-09 5.46839372e-09] [ 2.65342422e-08 -1.55141747e-09 -9.97195154e-11] [-2.65342422e-08 -1.55141747e-09 9.97195154e-11] [ 2.65342422e-08 -1.55141747e-09 -9.97195154e-11] [-2.65342422e-08 -1.55141747e-09 9.97195154e-11] [-2.65342422e-08 1.55141747e-09 9.97195154e-11] [ 2.65342422e-08 1.55141747e-09 -9.97195154e-11] [-2.65342422e-08 1.55141747e-09 9.97195154e-11] [ 2.65342422e-08 1.55141747e-09 -9.97195154e-11]] stress = [ 3.28547779e-10 1.47641559e-09 1.13798822e-08 -3.28001996e-25 9.52788361e-10 1.77360976e-28] energy per atom = -19.04795311804763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC96_12_4i6j_2i3j, while relaxed is A2B_tI96_141_2hi_gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.