element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 23:24:49 -924.165313 2.092145 BFGS: 1 23:24:49 -925.614386 1.030301 BFGS: 2 23:24:50 -925.965999 0.565585 BFGS: 3 23:24:50 -926.138220 0.336961 BFGS: 4 23:24:51 -926.158925 0.145848 BFGS: 5 23:24:52 -926.163294 0.120926 BFGS: 6 23:24:52 -926.168064 0.096361 BFGS: 7 23:24:53 -926.174718 0.111409 BFGS: 8 23:24:53 -926.179175 0.075267 BFGS: 9 23:24:54 -926.181097 0.068309 BFGS: 10 23:24:55 -926.182364 0.064100 BFGS: 11 23:24:55 -926.183803 0.053568 BFGS: 12 23:24:56 -926.185083 0.046383 BFGS: 13 23:24:56 -926.185804 0.032811 BFGS: 14 23:24:57 -926.186283 0.031488 BFGS: 15 23:24:58 -926.186502 0.029178 BFGS: 16 23:24:58 -926.186724 0.025359 BFGS: 17 23:24:59 -926.186892 0.020318 BFGS: 18 23:24:59 -926.187091 0.027964 BFGS: 19 23:25:00 -926.187495 0.030825 BFGS: 20 23:25:01 -926.187932 0.026359 BFGS: 21 23:25:02 -926.188179 0.022743 BFGS: 22 23:25:03 -926.188283 0.020952 BFGS: 23 23:25:04 -926.188393 0.020030 BFGS: 24 23:25:04 -926.188494 0.018787 BFGS: 25 23:25:05 -926.188731 0.025123 BFGS: 26 23:25:05 -926.189135 0.044015 BFGS: 27 23:25:06 -926.189750 0.066438 BFGS: 28 23:25:06 -926.193095 0.075796 BFGS: 29 23:25:06 -926.194223 0.068591 BFGS: 30 23:25:07 -926.195194 0.045506 BFGS: 31 23:25:07 -926.195734 0.041404 BFGS: 32 23:25:07 -926.195822 0.039096 BFGS: 33 23:25:08 -926.195981 0.034104 BFGS: 34 23:25:09 -926.196107 0.033904 BFGS: 35 23:25:10 -926.196508 0.037764 BFGS: 36 23:25:11 -926.197361 0.047075 BFGS: 37 23:25:11 -926.198132 0.041654 BFGS: 38 23:25:12 -926.198654 0.027001 BFGS: 39 23:25:12 -926.198949 0.024205 BFGS: 40 23:25:13 -926.198988 0.022125 BFGS: 41 23:25:13 -926.199010 0.019311 BFGS: 42 23:25:14 -926.199042 0.016695 BFGS: 43 23:25:14 -926.199076 0.016456 BFGS: 44 23:25:14 -926.199386 0.027456 BFGS: 45 23:25:14 -926.200315 0.044335 BFGS: 46 23:25:14 -926.201094 0.053179 BFGS: 47 23:25:14 -926.201888 0.058752 BFGS: 48 23:25:14 -926.204732 0.062577 BFGS: 49 23:25:14 -926.207856 0.065279 BFGS: 50 23:25:14 -926.208614 0.067716 BFGS: 51 23:25:14 -926.206818 0.069273 BFGS: 52 23:25:14 -926.207745 0.070567 BFGS: 53 23:25:14 -926.208675 0.071545 BFGS: 54 23:25:14 -926.211797 0.072332 BFGS: 55 23:25:15 -926.216476 0.073033 BFGS: 56 23:25:15 -926.217450 0.073908 BFGS: 57 23:25:15 -926.218374 0.074369 BFGS: 58 23:25:15 -926.219456 0.074713 BFGS: 59 23:25:15 -926.220320 0.074985 BFGS: 60 23:25:15 -926.221123 0.075230 BFGS: 61 23:25:15 -926.223605 0.075335 BFGS: 62 23:25:15 -926.224577 0.075719 BFGS: 63 23:25:16 -926.225591 0.075933 BFGS: 64 23:25:17 -926.226608 0.076134 BFGS: 65 23:25:17 -926.227582 0.076331 BFGS: 66 23:25:18 -926.228530 0.076531 BFGS: 67 23:25:19 -926.229581 0.076739 BFGS: 68 23:25:20 -926.233430 0.076966 BFGS: 69 23:25:20 -926.234423 0.077123 BFGS: 70 23:25:21 -926.232567 0.077341 BFGS: 71 23:25:21 -926.236591 0.077197 BFGS: 72 23:25:22 -926.237747 0.076996 BFGS: 73 23:25:22 -926.238869 0.076542 BFGS: 74 23:25:22 -926.240041 0.075772 BFGS: 75 23:25:23 -926.241316 0.074501 BFGS: 76 23:25:23 -926.241268 0.072104 BFGS: 77 23:25:24 -926.242755 0.067985 BFGS: 78 23:25:24 -926.250630 0.068619 BFGS: 79 23:25:24 -926.252022 0.066391 BFGS: 80 23:25:25 -926.253505 0.063599 BFGS: 81 23:25:25 -926.254663 0.060883 BFGS: 82 23:25:26 -926.256307 0.058220 BFGS: 83 23:25:26 -926.257721 0.055922 BFGS: 84 23:25:27 -926.259176 0.053848 BFGS: 85 23:25:27 -926.262484 0.052104 BFGS: 86 23:25:28 -926.264069 0.050484 BFGS: 87 23:25:28 -926.265406 0.049194 BFGS: 88 23:25:28 -926.266784 0.048084 BFGS: 89 23:25:29 -926.268213 0.047161 BFGS: 90 23:25:30 -926.269445 0.046429 BFGS: 91 23:25:30 -926.270869 0.045797 BFGS: 92 23:25:31 -926.272237 0.045331 BFGS: 93 23:25:32 -926.273672 0.044966 BFGS: 94 23:25:32 -926.273761 0.044696 BFGS: 95 23:25:33 -926.277484 0.044389 BFGS: 96 23:25:33 -926.278951 0.044281 BFGS: 97 23:25:34 -926.280415 0.044173 BFGS: 98 23:25:34 -926.281936 0.044130 BFGS: 99 23:25:35 -926.285667 0.044192 BFGS: 100 23:25:35 -926.287244 0.044203 BFGS: 101 23:25:35 -926.286503 0.044233 BFGS: 102 23:25:36 -926.285916 0.044151 BFGS: 103 23:25:37 -926.286177 0.044157 BFGS: 104 23:25:38 -926.287787 0.044247 BFGS: 105 23:25:38 -926.291653 0.044329 BFGS: 106 23:25:39 -926.293416 0.044514 BFGS: 107 23:25:39 -926.290670 0.044659 BFGS: 108 23:25:39 -926.292453 0.044676 BFGS: 109 23:25:40 -926.299737 0.044757 BFGS: 110 23:25:41 -926.301663 0.044850 BFGS: 111 23:25:42 -926.303426 0.044896 BFGS: 112 23:25:43 -926.306723 0.045024 BFGS: 113 23:25:44 -926.308563 0.045140 BFGS: 114 23:25:45 -926.310525 0.045301 BFGS: 115 23:25:46 -926.311044 0.045452 BFGS: 116 23:25:47 -926.315341 0.045623 BFGS: 117 23:25:48 -926.317360 0.045828 BFGS: 118 23:25:48 -926.319450 0.045948 BFGS: 119 23:25:49 -926.321499 0.046121 BFGS: 120 23:25:50 -926.323648 0.046258 BFGS: 121 23:25:50 -926.328003 0.046382 BFGS: 122 23:25:51 -926.330146 0.046585 BFGS: 123 23:25:52 -926.332299 0.046706 BFGS: 124 23:25:52 -926.334663 0.046884 BFGS: 125 23:25:53 -926.336889 0.047016 BFGS: 126 23:25:54 -926.344198 0.047285 BFGS: 127 23:25:55 -926.346617 0.047329 BFGS: 128 23:25:56 -926.351304 0.047477 BFGS: 129 23:25:56 -926.353728 0.047495 BFGS: 130 23:25:57 -926.356258 0.047596 BFGS: 131 23:25:58 -926.358678 0.047668 BFGS: 132 23:25:58 -926.361325 0.047830 BFGS: 133 23:25:59 -926.366573 0.047875 BFGS: 134 23:25:59 -926.369287 0.048159 BFGS: 135 23:26:00 -926.372036 0.047573 BFGS: 136 23:26:01 -926.377484 0.047349 BFGS: 137 23:26:02 -926.380229 0.047416 BFGS: 138 23:26:03 -926.387448 0.047590 BFGS: 139 23:26:04 -926.393004 0.047599 BFGS: 140 23:26:05 -926.395925 0.047559 BFGS: 141 23:26:06 -926.398862 0.047681 BFGS: 142 23:26:07 -926.407377 0.047785 BFGS: 143 23:26:08 -926.414942 0.048225 BFGS: 144 23:26:08 -926.415686 0.047989 BFGS: 145 23:26:08 -926.418826 0.048062 BFGS: 146 23:26:09 -926.422077 0.048104 BFGS: 147 23:26:09 -926.425353 0.048313 BFGS: 148 23:26:10 -926.428469 0.048293 BFGS: 149 23:26:10 -926.434438 0.048531 BFGS: 150 23:26:10 -926.440611 0.048903 BFGS: 151 23:26:10 -926.443889 0.048914 BFGS: 152 23:26:10 -926.451989 0.049133 BFGS: 153 23:26:11 -926.457845 0.049444 BFGS: 154 23:26:11 -926.461595 0.049561 BFGS: 155 23:26:11 -926.470598 0.049819 BFGS: 156 23:26:11 -926.474208 0.050034 BFGS: 157 23:26:11 -926.480588 0.050227 BFGS: 158 23:26:11 -926.485685 0.050411 BFGS: 159 23:26:11 -926.496052 0.050455 BFGS: 160 23:26:12 -926.499795 0.050767 BFGS: 161 23:26:12 -926.503523 0.051013 BFGS: 162 23:26:12 -926.507387 0.051250 BFGS: 163 23:26:13 -926.511285 0.051493 BFGS: 164 23:26:14 -926.515092 0.051758 BFGS: 165 23:26:15 -926.518969 0.052041 BFGS: 166 23:26:15 -926.522940 0.052417 BFGS: 167 23:26:16 -926.526784 0.052621 BFGS: 168 23:26:17 -926.530855 0.053007 BFGS: 169 23:26:18 -926.534770 0.053353 BFGS: 170 23:26:18 -926.538730 0.053752 BFGS: 171 23:26:19 -926.542794 0.054131 BFGS: 172 23:26:20 -926.546800 0.054555 BFGS: 173 23:26:20 -926.550873 0.054972 BFGS: 174 23:26:21 -926.554968 0.055423 BFGS: 175 23:26:22 -926.558997 0.055878 BFGS: 176 23:26:23 -926.563109 0.056355 BFGS: 177 23:26:24 -926.567193 0.056844 BFGS: 178 23:26:25 -926.571282 0.057355 BFGS: 179 23:26:26 -926.575330 0.057883 BFGS: 180 23:26:27 -926.579425 0.058432 BFGS: 181 23:26:27 -926.583494 0.058983 BFGS: 182 23:26:28 -926.587646 0.059540 BFGS: 183 23:26:29 -926.591736 0.060089 BFGS: 184 23:26:29 -926.595786 0.060633 BFGS: 185 23:26:30 -926.602562 0.061160 BFGS: 186 23:26:30 -926.607960 0.061675 BFGS: 187 23:26:30 -926.612048 0.062373 BFGS: 188 23:26:31 -926.616022 0.062792 BFGS: 189 23:26:31 -926.620073 0.063305 BFGS: 190 23:26:31 -926.624101 0.063646 BFGS: 191 23:26:32 -926.628070 0.064074 BFGS: 192 23:26:32 -926.632015 0.064339 BFGS: 193 23:26:32 -926.635890 0.064675 BFGS: 194 23:26:33 -926.642043 0.064908 BFGS: 195 23:26:33 -926.648085 0.065150 BFGS: 196 23:26:33 -926.656366 0.065519 BFGS: 197 23:26:34 -926.660178 0.065799 BFGS: 198 23:26:34 -926.663890 0.065950 BFGS: 199 23:26:34 -926.669835 0.065928 BFGS: 200 23:26:35 -926.674773 0.065972 BFGS: 201 23:26:36 -926.683889 0.065840 BFGS: 202 23:26:37 -926.690942 0.065846 BFGS: 203 23:26:38 -926.694446 0.065670 BFGS: 204 23:26:38 -926.700056 0.065268 BFGS: 205 23:26:39 -926.710066 0.064784 BFGS: 206 23:26:40 -926.713298 0.064411 BFGS: 207 23:26:41 -926.718681 0.063685 BFGS: 208 23:26:42 -926.724537 0.063051 BFGS: 209 23:26:42 -926.727137 0.062232 BFGS: 210 23:26:43 -926.729992 0.061166 BFGS: 211 23:26:43 -926.732720 0.059908 BFGS: 212 23:26:44 -926.735398 0.058525 BFGS: 213 23:26:44 -926.737848 0.056902 BFGS: 214 23:26:44 -926.740021 0.055147 BFGS: 215 23:26:45 -926.742153 0.053062 BFGS: 216 23:26:46 -926.744244 0.050900 BFGS: 217 23:26:46 -926.748334 0.048353 BFGS: 218 23:26:47 -926.749894 0.045757 BFGS: 219 23:26:48 -926.756827 0.042398 BFGS: 220 23:26:48 -926.758007 0.039463 BFGS: 221 23:26:49 -926.759233 0.035099 BFGS: 222 23:26:50 -926.762512 0.031526 BFGS: 223 23:26:50 -926.763149 0.025817 BFGS: 224 23:26:50 -926.765841 0.021190 BFGS: 225 23:26:50 -926.769796 0.012461 BFGS: 226 23:26:50 -926.769882 0.009335 BFGS: 227 23:26:50 -926.769937 0.006279 BFGS: 228 23:26:50 -926.769997 0.001050 BFGS: 229 23:26:50 -926.769972 0.000800 BFGS: 230 23:26:51 -926.769986 0.000391 BFGS: 231 23:26:51 -926.769964 0.000149 BFGS: 232 23:26:52 -926.769990 0.000090 BFGS: 233 23:26:52 -926.769986 0.000059 BFGS: 234 23:26:53 -926.769986 0.000015 BFGS: 235 23:26:53 -926.769981 0.000006 BFGS: 236 23:26:53 -926.769974 0.000002 BFGS: 237 23:26:54 -926.769964 0.000001 BFGS: 238 23:26:54 -926.769968 0.000001 BFGS: 239 23:26:54 -926.769969 0.000001 BFGS: 240 23:26:54 -926.769984 0.000000 BFGS: 241 23:26:54 -926.769980 0.000000 BFGS: 242 23:26:54 -926.769998 0.000005 BFGS: 243 23:26:55 -926.769976 0.000000 BFGS: 244 23:26:55 -926.769982 0.000000 BFGS: 245 23:26:55 -926.769980 0.000000 BFGS: 246 23:26:55 -926.769978 0.000000 BFGS: 247 23:26:56 -926.769981 0.000000 BFGS: 248 23:26:56 -926.769983 0.000000 BFGS: 249 23:26:56 -926.769979 0.000000 BFGS: 250 23:26:56 -926.769981 0.000000 BFGS: 251 23:26:56 -926.769981 0.000000 BFGS: 252 23:26:56 -926.769982 0.000000 BFGS: 253 23:26:56 -926.769981 0.000000 BFGS: 254 23:26:56 -926.769981 0.000000 BFGS: 255 23:26:56 -926.769981 0.000000 BFGS: 256 23:26:56 -926.769981 0.000000 BFGS: 257 23:26:57 -926.769981 0.000000 BFGS: 258 23:26:57 -926.769979 0.000000 BFGS: 259 23:26:57 -926.769985 0.000000 BFGS: 260 23:26:57 -926.769979 0.000000 BFGS: 261 23:26:57 -926.769981 0.000000 BFGS: 262 23:26:57 -926.769981 0.000000 BFGS: 263 23:26:57 -926.769981 0.000000 BFGS: 264 23:26:57 -926.769981 0.000000 BFGS: 265 23:26:57 -926.769981 0.000000 BFGS: 266 23:26:57 -926.769979 0.000000 BFGS: 267 23:26:57 -926.769984 0.000000 BFGS: 268 23:26:57 -926.769978 0.000000 BFGS: 269 23:26:57 -926.769984 0.000000 BFGS: 270 23:26:58 -926.769978 0.000000 BFGS: 271 23:26:58 -926.769979 0.000000 BFGS: 272 23:26:58 -926.769984 0.000000 BFGS: 273 23:26:58 -926.769980 0.000000 BFGS: 274 23:26:58 -926.769983 0.000000 BFGS: 275 23:26:58 -926.769979 0.000000 BFGS: 276 23:26:58 -926.769981 0.000000 BFGS: 277 23:26:58 -926.769981 0.000000 BFGS: 278 23:26:58 -926.769981 0.000000 BFGS: 279 23:26:58 -926.769982 0.000000 BFGS: 280 23:26:59 -926.769981 0.000000 BFGS: 281 23:26:59 -926.769981 0.000000 BFGS: 282 23:26:59 -926.769981 0.000000 BFGS: 283 23:27:00 -926.769981 0.000000 BFGS: 284 23:27:00 -926.769981 0.000000 BFGS: 285 23:27:01 -926.769981 0.000000 BFGS: 286 23:27:02 -926.769981 0.000000 BFGS: 287 23:27:02 -926.769982 0.000000 BFGS: 288 23:27:02 -926.769981 0.000000 BFGS: 289 23:27:02 -926.769981 0.000000 BFGS: 290 23:27:03 -926.769981 0.000000 BFGS: 291 23:27:03 -926.769982 0.000000 BFGS: 292 23:27:03 -926.769981 0.000000 BFGS: 293 23:27:04 -926.769981 0.000000 BFGS: 294 23:27:05 -926.769981 0.000000 BFGS: 295 23:27:06 -926.769982 0.000000 BFGS: 296 23:27:07 -926.769981 0.000000 BFGS: 297 23:27:07 -926.769981 0.000000 BFGS: 298 23:27:08 -926.769981 0.000000 BFGS: 299 23:27:10 -926.769982 0.000000 BFGS: 300 23:27:11 -926.769981 0.000000 BFGS: 301 23:27:11 -926.769981 0.000000 BFGS: 302 23:27:12 -926.769981 0.000000 BFGS: 303 23:27:12 -926.769979 0.000000 BFGS: 304 23:27:13 -926.769983 0.000000 BFGS: 305 23:27:14 -926.769980 0.000000 BFGS: 306 23:27:15 -926.769980 0.000000 BFGS: 307 23:27:15 -926.769982 0.000000 BFGS: 308 23:27:16 -926.769981 0.000000 BFGS: 309 23:27:17 -926.769981 0.000000 BFGS: 310 23:27:17 -926.769981 0.000000 BFGS: 311 23:27:18 -926.769982 0.000000 BFGS: 312 23:27:18 -926.769981 0.000000 BFGS: 313 23:27:19 -926.769981 0.000000 BFGS: 314 23:27:19 -926.769981 0.000000 BFGS: 315 23:27:20 -926.769982 0.000000 BFGS: 316 23:27:21 -926.769981 0.000000 BFGS: 317 23:27:21 -926.769981 0.000000 BFGS: 318 23:27:22 -926.769981 0.000000 BFGS: 319 23:27:22 -926.769982 0.000000 BFGS: 320 23:27:23 -926.769981 0.000000 BFGS: 321 23:27:23 -926.769981 0.000000 BFGS: 322 23:27:23 -926.769981 0.000000 BFGS: 323 23:27:24 -926.769982 0.000000 BFGS: 324 23:27:24 -926.769981 0.000000 BFGS: 325 23:27:25 -926.769981 0.000000 BFGS: 326 23:27:25 -926.769981 0.000000 BFGS: 327 23:27:25 -926.769979 0.000000 BFGS: 328 23:27:25 -926.769983 0.000000 BFGS: 329 23:27:25 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0.000000 BFGS: 9959 00:49:40 -926.769984 0.000000 BFGS: 9960 00:49:40 -926.769979 0.000000 BFGS: 9961 00:49:41 -926.769981 0.000000 BFGS: 9962 00:49:41 -926.769982 0.000000 BFGS: 9963 00:49:41 -926.769981 0.000000 BFGS: 9964 00:49:41 -926.769982 0.000000 BFGS: 9965 00:49:41 -926.769979 0.000000 BFGS: 9966 00:49:41 -926.769981 0.000000 BFGS: 9967 00:49:41 -926.769982 0.000000 BFGS: 9968 00:49:41 -926.769981 0.000000 BFGS: 9969 00:49:42 -926.769982 0.000000 BFGS: 9970 00:49:42 -926.769981 0.000000 BFGS: 9971 00:49:42 -926.769979 0.000000 BFGS: 9972 00:49:42 -926.769983 0.000000 BFGS: 9973 00:49:42 -926.769979 0.000000 BFGS: 9974 00:49:43 -926.769981 0.000000 BFGS: 9975 00:49:43 -926.769982 0.000000 BFGS: 9976 00:49:43 -926.769981 0.000000 BFGS: 9977 00:49:43 -926.769982 0.000000 BFGS: 9978 00:49:44 -926.769981 0.000000 BFGS: 9979 00:49:44 -926.769979 0.000000 BFGS: 9980 00:49:44 -926.769984 0.000000 BFGS: 9981 00:49:44 -926.769979 0.000000 BFGS: 9982 00:49:45 -926.769981 0.000000 BFGS: 9983 00:49:45 -926.769982 0.000000 BFGS: 9984 00:49:45 -926.769980 0.000000 BFGS: 9985 00:49:45 -926.769984 0.000000 BFGS: 9986 00:49:45 -926.769979 0.000000 BFGS: 9987 00:49:46 -926.769980 0.000000 BFGS: 9988 00:49:46 -926.769983 0.000000 BFGS: 9989 00:49:46 -926.769980 0.000000 BFGS: 9990 00:49:46 -926.769980 0.000000 BFGS: 9991 00:49:47 -926.769982 0.000000 BFGS: 9992 00:49:47 -926.769978 0.000000 BFGS: 9993 00:49:47 -926.769984 0.000000 BFGS: 9994 00:49:47 -926.769979 0.000000 BFGS: 9995 00:49:48 -926.769981 0.000000 BFGS: 9996 00:49:48 -926.769982 0.000000 BFGS: 9997 00:49:48 -926.769981 0.000000 BFGS: 9998 00:49:48 -926.769982 0.000000 BFGS: 9999 00:49:49 -926.769979 0.000000 BFGS: 10000 00:49:49 -926.769984 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.591301522639398e-08 eV/Angstrom Maximum stress component: 5.431733333541173e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 3.77210872e-35] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.33567258e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.73506988e-01 0.00000000e+00 6.22993330e-37] [7.26493012e-01 2.89593295e-36 5.00000000e-01] [7.73506988e-01 5.00000000e-01 5.19314113e-37] [2.26493012e-01 5.00000000e-01 5.00000000e-01] [7.26493012e-01 4.81031858e-36 1.48035161e-38] [2.73506988e-01 0.00000000e+00 5.00000000e-01] [2.26493012e-01 5.00000000e-01 0.00000000e+00] [7.73506988e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.87049485e-01 4.07565100e-01] [1.00000000e+00 1.12950515e-01 9.07565100e-01] [1.00000000e+00 8.87049485e-01 9.24348995e-02] [1.00000000e+00 1.12950515e-01 5.92434900e-01] [5.00000000e-01 3.87049485e-01 4.07565100e-01] [5.00000000e-01 6.12950515e-01 9.07565100e-01] [5.00000000e-01 3.87049485e-01 9.24348995e-02] [5.00000000e-01 6.12950515e-01 5.92434900e-01] [2.73928301e-01 8.72853384e-01 2.50000000e-01] [7.26071699e-01 1.27146616e-01 7.50000000e-01] [7.26071699e-01 8.72853384e-01 2.50000000e-01] [2.73928301e-01 1.27146616e-01 7.50000000e-01] [7.73928301e-01 3.72853384e-01 2.50000000e-01] [2.26071699e-01 6.27146616e-01 7.50000000e-01] [2.26071699e-01 3.72853384e-01 2.50000000e-01] [7.73928301e-01 6.27146616e-01 7.50000000e-01] [7.91440088e-01 1.22882244e-01 5.85669368e-01] [2.08559912e-01 8.77117756e-01 8.56693676e-02] [2.08559912e-01 1.22882244e-01 9.14330632e-01] [7.91440088e-01 8.77117756e-01 4.14330632e-01] [2.91440088e-01 6.22882244e-01 5.85669368e-01] [7.08559912e-01 3.77117756e-01 8.56693676e-02] [7.08559912e-01 6.22882244e-01 9.14330632e-01] [2.91440088e-01 3.77117756e-01 4.14330632e-01] [2.08559912e-01 8.77117756e-01 4.14330632e-01] [7.91440088e-01 1.22882244e-01 9.14330632e-01] [7.91440088e-01 8.77117756e-01 8.56693676e-02] [2.08559912e-01 1.22882244e-01 5.85669368e-01] [7.08559912e-01 3.77117756e-01 4.14330632e-01] [2.91440088e-01 6.22882244e-01 9.14330632e-01] [2.91440088e-01 3.77117756e-01 8.56693676e-02] [7.08559912e-01 6.22882244e-01 5.85669368e-01]] cellpar = Cell([[7.718732118113444, -9.527637601356175e-38, 0.0], [4.056197551125576e-36, 10.597857913928689, 0.0], [0.0, 0.0, 9.277591480723688]]) forces = [[-5.10782845e-23 -7.01307408e-22 4.60454628e-23] [ 3.83087134e-23 -5.61045926e-22 0.00000000e+00] [-1.27695711e-23 5.61045926e-22 -4.60454628e-23] [ 7.66174267e-23 -1.40261482e-22 -7.67424380e-23] [ 5.10782845e-23 -4.20784445e-22 2.60924289e-22] [-8.93869979e-23 2.80522963e-22 1.53484876e-22] [ 1.14926140e-22 -8.41568890e-22 7.67424380e-23] [-5.10782845e-23 -9.81830371e-22 1.53484876e-23] [-1.18693877e-08 -4.18011789e-30 0.00000000e+00] [ 1.18693877e-08 -1.46510104e-46 -3.65936461e-30] [-1.18693877e-08 1.46510104e-46 0.00000000e+00] [ 1.18693877e-08 -1.46510104e-46 0.00000000e+00] [ 1.18693877e-08 4.18011789e-30 0.00000000e+00] [-1.18693877e-08 1.46510104e-46 3.65936461e-30] [ 1.18693877e-08 -1.46510104e-46 0.00000000e+00] [-1.18693877e-08 1.46510104e-46 0.00000000e+00] [-9.21358840e-45 -2.40728662e-08 2.86324962e-08] [ 9.21358840e-45 2.40728662e-08 2.86324962e-08] [-9.21358840e-45 -2.40728662e-08 -2.86324962e-08] [ 9.21358840e-45 2.40728662e-08 -2.86324962e-08] [-9.21358840e-45 -2.40728662e-08 2.86324962e-08] [ 9.21358840e-45 2.40728662e-08 2.86324962e-08] [-9.74240961e-29 -2.40728662e-08 -2.86324962e-08] [ 4.87120480e-29 2.40728662e-08 -2.86324962e-08] [ 9.81462482e-09 6.44715331e-08 1.22787901e-22] [-9.81462482e-09 -6.44715331e-08 -1.22787901e-22] [-9.81462482e-09 6.44715331e-08 2.45575802e-22] [ 9.81462482e-09 -6.44715331e-08 -2.45575802e-22] [ 9.81462482e-09 6.44715331e-08 2.45575802e-22] [-9.81462482e-09 -6.44715331e-08 -2.45575802e-22] [-9.81462482e-09 6.44715331e-08 2.45575802e-22] [ 9.81462482e-09 -6.44715331e-08 -2.45575802e-22] [ 8.59130152e-08 -7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 -7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 -7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 -7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 7.93255437e-08 4.89587825e-08] [-8.59130152e-08 7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 -7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 -7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 -7.93255437e-08 4.89587825e-08] [ 8.59130152e-08 7.93255437e-08 -4.89587825e-08] [-8.59130152e-08 -7.93255437e-08 -4.89587825e-08]] stress = [3.48393856e-09 4.90141197e-09 5.43173333e-09 0.00000000e+00 0.00000000e+00 2.20300745e-45] energy per atom = -19.307707997197305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0