element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', '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', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 12:05:31 -110.685790 0.187885 BFGS: 1 12:05:31 -110.698914 0.185660 BFGS: 2 12:05:31 -110.753569 0.166042 BFGS: 3 12:05:32 -110.758606 0.165449 BFGS: 4 12:05:32 -110.809984 0.164238 BFGS: 5 12:05:32 -110.846240 0.181771 BFGS: 6 12:05:32 -110.874200 0.232289 BFGS: 7 12:05:33 -110.900286 0.257267 BFGS: 8 12:05:33 -110.928602 0.255492 BFGS: 9 12:05:33 -110.960784 0.231386 BFGS: 10 12:05:33 -110.996813 0.193484 BFGS: 11 12:05:33 -111.035497 0.207006 BFGS: 12 12:05:34 -111.073797 0.224387 BFGS: 13 12:05:34 -111.108510 0.232536 BFGS: 14 12:05:34 -111.139861 0.249655 BFGS: 15 12:05:34 -111.173530 0.276967 BFGS: 16 12:05:34 -111.211485 0.261289 BFGS: 17 12:05:35 -111.251661 0.232983 BFGS: 18 12:05:35 -111.290222 0.225814 BFGS: 19 12:05:35 -111.324948 0.221032 BFGS: 20 12:05:35 -111.356417 0.248668 BFGS: 21 12:05:35 -111.386240 0.290115 BFGS: 22 12:05:36 -111.415792 0.314168 BFGS: 23 12:05:36 -111.445640 0.320256 BFGS: 24 12:05:36 -111.475634 0.311273 BFGS: 25 12:05:36 -111.505460 0.290930 BFGS: 26 12:05:36 -111.534780 0.262666 BFGS: 27 12:05:37 -111.563207 0.229519 BFGS: 28 12:05:37 -111.590436 0.194007 BFGS: 29 12:05:37 -111.616455 0.177260 BFGS: 30 12:05:37 -111.641181 0.162241 BFGS: 31 12:05:38 -111.664687 0.161991 BFGS: 32 12:05:38 -111.687008 0.164411 BFGS: 33 12:05:38 -111.708372 0.171306 BFGS: 34 12:05:38 -111.728959 0.175750 BFGS: 35 12:05:38 -111.748964 0.177757 BFGS: 36 12:05:39 -111.768585 0.177291 BFGS: 37 12:05:39 -111.788153 0.174283 BFGS: 38 12:05:39 -111.807878 0.174594 BFGS: 39 12:05:39 -111.828102 0.194451 BFGS: 40 12:05:39 -111.848999 0.210708 BFGS: 41 12:05:40 -111.871089 0.222149 BFGS: 42 12:05:40 -111.894610 0.226429 BFGS: 43 12:05:40 -111.920354 0.219362 BFGS: 44 12:05:40 -111.948537 0.190433 BFGS: 45 12:05:41 -111.975288 0.166174 BFGS: 46 12:05:41 -111.989414 0.138437 BFGS: 47 12:05:41 -112.004960 0.092623 BFGS: 48 12:05:41 -112.012434 0.095070 BFGS: 49 12:05:42 -112.019869 0.103605 BFGS: 50 12:05:42 -112.027043 0.093437 BFGS: 51 12:05:42 -112.034493 0.082444 BFGS: 52 12:05:42 -112.040208 0.088076 BFGS: 53 12:05:42 -112.045765 0.082803 BFGS: 54 12:05:43 -112.051195 0.078369 BFGS: 55 12:05:43 -112.057439 0.072549 BFGS: 56 12:05:43 -112.063547 0.072078 BFGS: 57 12:05:43 -112.069574 0.068622 BFGS: 58 12:05:44 -112.075728 0.101510 BFGS: 59 12:05:44 -112.081850 0.114354 BFGS: 60 12:05:44 -112.087875 0.105690 BFGS: 61 12:05:44 -112.094019 0.080113 BFGS: 62 12:05:45 -112.100133 0.077946 BFGS: 63 12:05:45 -112.105252 0.064600 BFGS: 64 12:05:45 -112.108582 0.065532 BFGS: 65 12:05:45 -112.112222 0.062331 BFGS: 66 12:05:45 -112.114719 0.056891 BFGS: 67 12:05:46 -112.117197 0.062227 BFGS: 68 12:05:46 -112.119499 0.056337 BFGS: 69 12:05:46 -112.121908 0.072147 BFGS: 70 12:05:46 -112.124417 0.070668 BFGS: 71 12:05:47 -112.127145 0.051303 BFGS: 72 12:05:47 -112.129668 0.054493 BFGS: 73 12:05:47 -112.131646 0.049348 BFGS: 74 12:05:47 -112.133432 0.063063 BFGS: 75 12:05:48 -112.135520 0.059019 BFGS: 76 12:05:48 -112.137920 0.046833 BFGS: 77 12:05:48 -112.140382 0.059808 BFGS: 78 12:05:48 -112.142827 0.058346 BFGS: 79 12:05:49 -112.145415 0.045828 BFGS: 80 12:05:49 -112.148134 0.045287 BFGS: 81 12:05:49 -112.150561 0.055144 BFGS: 82 12:05:49 -112.152541 0.056637 BFGS: 83 12:05:49 -112.154558 0.047927 BFGS: 84 12:05:50 -112.157080 0.041318 BFGS: 85 12:05:50 -112.159697 0.041942 BFGS: 86 12:05:50 -112.161626 0.039835 BFGS: 87 12:05:50 -112.162938 0.046143 BFGS: 88 12:05:51 -112.164280 0.046841 BFGS: 89 12:05:51 -112.166001 0.041292 BFGS: 90 12:05:51 -112.167680 0.033441 BFGS: 91 12:05:51 -112.168781 0.032500 BFGS: 92 12:05:51 -112.169493 0.027534 BFGS: 93 12:05:52 -112.170287 0.027304 BFGS: 94 12:05:52 -112.171384 0.028984 BFGS: 95 12:05:52 -112.172646 0.042047 BFGS: 96 12:05:52 -112.173867 0.040111 BFGS: 97 12:05:53 -112.174994 0.038499 BFGS: 98 12:05:53 -112.176139 0.032952 BFGS: 99 12:05:53 -112.177245 0.036450 BFGS: 100 12:05:53 -112.178267 0.039641 BFGS: 101 12:05:53 -112.179349 0.044760 BFGS: 102 12:05:54 -112.180720 0.041868 BFGS: 103 12:05:54 -112.182374 0.042677 BFGS: 104 12:05:54 -112.183887 0.042242 BFGS: 105 12:05:54 -112.185041 0.041912 BFGS: 106 12:05:55 -112.186033 0.037750 BFGS: 107 12:05:55 -112.187185 0.032186 BFGS: 108 12:05:55 -112.188405 0.029633 BFGS: 109 12:05:55 -112.189282 0.026597 BFGS: 110 12:05:55 -112.189841 0.025183 BFGS: 111 12:05:56 -112.190339 0.021895 BFGS: 112 12:05:56 -112.190922 0.025035 BFGS: 113 12:05:56 -112.191591 0.028586 BFGS: 114 12:05:56 -112.192319 0.030212 BFGS: 115 12:05:56 -112.193181 0.031763 BFGS: 116 12:05:57 -112.194305 0.031134 BFGS: 117 12:05:57 -112.195570 0.036548 BFGS: 118 12:05:57 -112.196642 0.039614 BFGS: 119 12:05:57 -112.197359 0.031706 BFGS: 120 12:05:58 -112.197986 0.029431 BFGS: 121 12:05:58 -112.198800 0.027329 BFGS: 122 12:05:58 -112.199886 0.032807 BFGS: 123 12:05:58 -112.201004 0.043919 BFGS: 124 12:05:58 -112.202234 0.048980 BFGS: 125 12:05:59 -112.203935 0.052254 BFGS: 126 12:05:59 -112.206382 0.055419 BFGS: 127 12:05:59 -112.209388 0.057890 BFGS: 128 12:05:59 -112.212649 0.068932 BFGS: 129 12:05:59 -112.215672 0.066577 BFGS: 130 12:06:00 -112.219124 0.064441 BFGS: 131 12:06:00 -112.222584 0.075724 BFGS: 132 12:06:00 -112.226192 0.058915 BFGS: 133 12:06:00 -112.229464 0.059603 BFGS: 134 12:06:00 -112.230759 0.051896 BFGS: 135 12:06:01 -112.233074 0.039284 BFGS: 136 12:06:01 -112.234340 0.033468 BFGS: 137 12:06:01 -112.235330 0.034126 BFGS: 138 12:06:01 -112.236215 0.037853 BFGS: 139 12:06:01 -112.237338 0.034941 BFGS: 140 12:06:02 -112.238393 0.026938 BFGS: 141 12:06:02 -112.239196 0.029432 BFGS: 142 12:06:02 -112.239860 0.029300 BFGS: 143 12:06:02 -112.240654 0.028649 BFGS: 144 12:06:02 -112.241662 0.025261 BFGS: 145 12:06:03 -112.242490 0.023970 BFGS: 146 12:06:03 -112.243064 0.029128 BFGS: 147 12:06:03 -112.243600 0.030635 BFGS: 148 12:06:03 -112.244401 0.029836 BFGS: 149 12:06:04 -112.245453 0.031977 BFGS: 150 12:06:04 -112.246523 0.031726 BFGS: 151 12:06:04 -112.247395 0.026641 BFGS: 152 12:06:04 -112.248265 0.030816 BFGS: 153 12:06:04 -112.249348 0.032434 BFGS: 154 12:06:05 -112.250374 0.028252 BFGS: 155 12:06:05 -112.250986 0.020371 BFGS: 156 12:06:05 -112.251305 0.017888 BFGS: 157 12:06:05 -112.251589 0.015074 BFGS: 158 12:06:06 -112.251941 0.016212 BFGS: 159 12:06:06 -112.252317 0.020173 BFGS: 160 12:06:06 -112.252667 0.023511 BFGS: 161 12:06:06 -112.252985 0.021932 BFGS: 162 12:06:06 -112.253279 0.015907 BFGS: 163 12:06:06 -112.253519 0.014606 BFGS: 164 12:06:07 -112.253695 0.013350 BFGS: 165 12:06:07 -112.253840 0.012165 BFGS: 166 12:06:07 -112.253984 0.011750 BFGS: 167 12:06:07 -112.254113 0.010731 BFGS: 168 12:06:07 -112.254204 0.009282 BFGS: 169 12:06:08 -112.254268 0.009016 BFGS: 170 12:06:08 -112.254331 0.007622 BFGS: 171 12:06:08 -112.254405 0.007288 BFGS: 172 12:06:08 -112.254480 0.007188 BFGS: 173 12:06:08 -112.254545 0.010607 BFGS: 174 12:06:09 -112.254609 0.011076 BFGS: 175 12:06:09 -112.254695 0.008916 BFGS: 176 12:06:09 -112.254819 0.008991 BFGS: 177 12:06:09 -112.254975 0.011003 BFGS: 178 12:06:09 -112.255134 0.012727 BFGS: 179 12:06:10 -112.255288 0.013780 BFGS: 180 12:06:10 -112.255458 0.012409 BFGS: 181 12:06:10 -112.255648 0.011921 BFGS: 182 12:06:10 -112.255819 0.011768 BFGS: 183 12:06:10 -112.255931 0.009695 BFGS: 184 12:06:10 -112.255998 0.008860 BFGS: 185 12:06:11 -112.256050 0.008138 BFGS: 186 12:06:11 -112.256095 0.006591 BFGS: 187 12:06:11 -112.256127 0.005674 BFGS: 188 12:06:11 -112.256148 0.004223 BFGS: 189 12:06:11 -112.256163 0.004456 BFGS: 190 12:06:11 -112.256175 0.003729 BFGS: 191 12:06:12 -112.256184 0.003081 BFGS: 192 12:06:12 -112.256191 0.003013 BFGS: 193 12:06:12 -112.256199 0.002911 BFGS: 194 12:06:12 -112.256208 0.002502 BFGS: 195 12:06:12 -112.256215 0.002161 BFGS: 196 12:06:13 -112.256219 0.002201 BFGS: 197 12:06:13 -112.256222 0.002260 BFGS: 198 12:06:13 -112.256225 0.002273 BFGS: 199 12:06:13 -112.256229 0.002234 BFGS: 200 12:06:13 -112.256234 0.002147 BFGS: 201 12:06:13 -112.256238 0.002065 BFGS: 202 12:06:14 -112.256241 0.001994 BFGS: 203 12:06:14 -112.256244 0.001948 BFGS: 204 12:06:14 -112.256248 0.001915 BFGS: 205 12:06:14 -112.256252 0.002083 BFGS: 206 12:06:14 -112.256256 0.002730 BFGS: 207 12:06:15 -112.256263 0.003302 BFGS: 208 12:06:15 -112.256274 0.003466 BFGS: 209 12:06:15 -112.256286 0.003322 BFGS: 210 12:06:15 -112.256296 0.002973 BFGS: 211 12:06:15 -112.256302 0.002636 BFGS: 212 12:06:16 -112.256306 0.002146 BFGS: 213 12:06:16 -112.256311 0.002036 BFGS: 214 12:06:16 -112.256315 0.002218 BFGS: 215 12:06:16 -112.256319 0.002140 BFGS: 216 12:06:16 -112.256322 0.002308 BFGS: 217 12:06:16 -112.256326 0.002095 BFGS: 218 12:06:17 -112.256329 0.001468 BFGS: 219 12:06:17 -112.256332 0.001753 BFGS: 220 12:06:17 -112.256333 0.001445 BFGS: 221 12:06:17 -112.256335 0.001083 BFGS: 222 12:06:17 -112.256336 0.000895 BFGS: 223 12:06:17 -112.256337 0.000898 BFGS: 224 12:06:18 -112.256338 0.000927 BFGS: 225 12:06:18 -112.256338 0.000923 BFGS: 226 12:06:18 -112.256339 0.000801 BFGS: 227 12:06:18 -112.256340 0.000752 BFGS: 228 12:06:18 -112.256340 0.000890 BFGS: 229 12:06:18 -112.256340 0.000810 BFGS: 230 12:06:19 -112.256341 0.000827 BFGS: 231 12:06:19 -112.256341 0.000957 BFGS: 232 12:06:19 -112.256342 0.001121 BFGS: 233 12:06:19 -112.256343 0.001410 BFGS: 234 12:06:19 -112.256345 0.001788 BFGS: 235 12:06:20 -112.256347 0.001893 BFGS: 236 12:06:20 -112.256350 0.001585 BFGS: 237 12:06:20 -112.256353 0.001328 BFGS: 238 12:06:20 -112.256354 0.001157 BFGS: 239 12:06:20 -112.256355 0.001062 BFGS: 240 12:06:20 -112.256356 0.001046 BFGS: 241 12:06:21 -112.256357 0.000727 BFGS: 242 12:06:21 -112.256358 0.000617 BFGS: 243 12:06:21 -112.256358 0.000472 BFGS: 244 12:06:21 -112.256358 0.000356 BFGS: 245 12:06:21 -112.256358 0.000326 BFGS: 246 12:06:21 -112.256358 0.000194 BFGS: 247 12:06:22 -112.256358 0.000158 BFGS: 248 12:06:22 -112.256358 0.000161 BFGS: 249 12:06:22 -112.256358 0.000161 BFGS: 250 12:06:22 -112.256358 0.000161 BFGS: 251 12:06:22 -112.256358 0.000160 BFGS: 252 12:06:22 -112.256358 0.000157 BFGS: 253 12:06:23 -112.256358 0.000154 BFGS: 254 12:06:23 -112.256358 0.000193 BFGS: 255 12:06:23 -112.256358 0.000217 BFGS: 256 12:06:23 -112.256358 0.000259 BFGS: 257 12:06:23 -112.256359 0.000361 BFGS: 258 12:06:23 -112.256359 0.000417 BFGS: 259 12:06:24 -112.256359 0.000390 BFGS: 260 12:06:24 -112.256359 0.000245 BFGS: 261 12:06:24 -112.256359 0.000141 BFGS: 262 12:06:24 -112.256359 0.000037 BFGS: 263 12:06:24 -112.256359 0.000021 BFGS: 264 12:06:24 -112.256359 0.000022 BFGS: 265 12:06:24 -112.256359 0.000021 BFGS: 266 12:06:25 -112.256359 0.000021 BFGS: 267 12:06:25 -112.256359 0.000021 BFGS: 268 12:06:25 -112.256359 0.000021 BFGS: 269 12:06:25 -112.256359 0.000020 BFGS: 270 12:06:25 -112.256359 0.000026 BFGS: 271 12:06:26 -112.256359 0.000037 BFGS: 272 12:06:26 -112.256359 0.000045 BFGS: 273 12:06:26 -112.256359 0.000040 BFGS: 274 12:06:26 -112.256359 0.000021 BFGS: 275 12:06:26 -112.256359 0.000008 BFGS: 276 12:06:26 -112.256359 0.000004 BFGS: 277 12:06:26 -112.256359 0.000002 BFGS: 278 12:06:27 -112.256359 0.000001 BFGS: 279 12:06:27 -112.256359 0.000000 BFGS: 280 12:06:27 -112.256359 0.000000 BFGS: 281 12:06:27 -112.256359 0.000000 BFGS: 282 12:06:27 -112.256359 0.000000 BFGS: 283 12:06:27 -112.256359 0.000000 Minimization converged after 283 steps. Maximum force component: 6.484257778285873e-09 eV/Angstrom Maximum stress component: 2.395972355049145e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[0.33994574 0.50115174 0.13622958] [0.16005426 0.49884826 0.63622958] [0.66005426 0.00115174 0.36377042] [0.83994574 0.99884826 0.86377042] [0.59166168 0.77780521 0.98428772] [0.90833832 0.22219479 0.48428772] [0.40833832 0.27780521 0.51571228] [0.09166168 0.72219479 0.01571228] [0.70755507 0.1935319 0.9940228 ] [0.79244493 0.8064681 0.4940228 ] [0.29244493 0.6935319 0.5059772 ] [0.20755507 0.3064681 0.0059772 ] [0.25160159 0.79546861 0.16945334] [0.24839841 0.20453139 0.66945334] [0.74839841 0.29546861 0.33054666] [0.75160159 0.70453139 0.83054666] [0.12407366 0.21317032 0.15059862] [0.37592634 0.78682968 0.65059862] [0.87592634 0.71317032 0.34940138] [0.62407366 0.28682968 0.84940138] [0.75125066 0.6866598 0.16475663] [0.74874934 0.3133402 0.66475663] [0.24874934 0.1866598 0.33524337] [0.25125066 0.8133402 0.83524337] [0.62536887 0.2722856 0.18174949] [0.87463113 0.7277144 0.68174949] [0.37463113 0.7722856 0.31825051] [0.12536887 0.2277144 0.81825051] [0.96623508 0.73430445 0.25321258] [0.53376492 0.26569555 0.75321258] [0.03376492 0.23430445 0.24678742] [0.46623508 0.76569555 0.74678742] [0.4975389 0.75214734 0.08105166] [0.0024611 0.24785266 0.58105166] [0.5024611 0.25214734 0.41894834] [0.9975389 0.74785266 0.91894834] [0.51831583 0.24912426 0.08484628] [0.98168417 0.75087574 0.58484628] [0.48168417 0.74912426 0.41515372] [0.01831583 0.25087574 0.91515372] [0.31593709 0.00721404 0.03139649] [0.18406291 0.99278596 0.53139649] [0.68406291 0.50721404 0.46860351] [0.81593709 0.49278596 0.96860351] [0.8400423 0.98396453 0.19593205] [0.6599577 0.01603547 0.69593205] [0.1599577 0.48396453 0.30406795] [0.3400423 0.51603547 0.80406795] [0.40196014 0.30924717 0.13852788] [0.09803986 0.69075283 0.63852788] [0.59803986 0.80924717 0.36147212] [0.90196014 0.19075283 0.86147212] [0.45940906 0.6831417 0.13768842] [0.04059094 0.3168583 0.63768842] [0.54059094 0.1831417 0.36231158] [0.95940906 0.8168583 0.86231158] [0.43913401 0.18852912 0.02893802] [0.06086599 0.81147088 0.52893802] [0.56086599 0.68852912 0.47106198] [0.93913401 0.31147088 0.97106198] [0.3719127 0.81483431 0.0282382 ] [0.1280873 0.18516569 0.5282382 ] [0.6280873 0.31483431 0.4717618 ] [0.8719127 0.68516569 0.9717618 ] [0.90226977 0.17578025 0.19396661] [0.59773023 0.82421975 0.69396661] [0.09773023 0.67578025 0.30603339] [0.40226977 0.32421975 0.80603339] [0.95793529 0.80095507 0.19586183] [0.54206471 0.19904493 0.69586183] [0.04206471 0.30095507 0.30413817] [0.45793529 0.69904493 0.80413817]] cellpar = Cell([4.876450812514702, 8.157231738186807, 26.22759340654423]) forces = [[-4.90338748e-10 2.18995039e-09 -1.52404894e-10] [ 4.90338748e-10 -2.18995039e-09 -1.52404894e-10] [ 4.90338748e-10 2.18995039e-09 1.52404894e-10] [-4.90338748e-10 -2.18995039e-09 1.52404894e-10] [-4.30909802e-10 8.16304043e-10 2.43639110e-10] [ 4.30909802e-10 -8.16304043e-10 2.43639110e-10] [ 4.30909802e-10 8.16304043e-10 -2.43639110e-10] [-4.30909802e-10 -8.16304043e-10 -2.43639110e-10] [ 4.05439162e-10 -5.52806312e-11 -4.09995781e-10] [-4.05439162e-10 5.52806312e-11 -4.09995781e-10] [-4.05439162e-10 -5.52806312e-11 4.09995781e-10] [ 4.05439162e-10 5.52806312e-11 4.09995781e-10] [-2.07224707e-09 -1.99880667e-10 8.88079715e-10] [ 2.07224707e-09 1.99880667e-10 8.88079715e-10] [ 2.07224707e-09 -1.99880667e-10 -8.88079715e-10] [-2.07224707e-09 1.99880667e-10 -8.88079715e-10] [-4.13214372e-09 -1.81153095e-09 3.31269890e-09] [ 4.13214372e-09 1.81153095e-09 3.31269890e-09] [ 4.13214372e-09 -1.81153095e-09 -3.31269890e-09] [-4.13214372e-09 1.81153095e-09 -3.31269890e-09] [-6.48425778e-09 -3.28956630e-09 -4.03040681e-09] [ 6.48425778e-09 3.28956630e-09 -4.03040681e-09] [ 6.48425778e-09 -3.28956630e-09 4.03040681e-09] [-6.48425778e-09 3.28956630e-09 4.03040681e-09] [ 3.45981890e-09 -1.70052927e-09 3.17382417e-09] [-3.45981890e-09 1.70052927e-09 3.17382417e-09] [-3.45981890e-09 -1.70052927e-09 -3.17382417e-09] [ 3.45981890e-09 1.70052927e-09 -3.17382417e-09] [ 8.05428699e-10 -5.08123891e-10 6.30462759e-10] [-8.05428699e-10 5.08123891e-10 6.30462759e-10] [-8.05428699e-10 -5.08123891e-10 -6.30462759e-10] [ 8.05428699e-10 5.08123891e-10 -6.30462759e-10] [-9.10182141e-10 -8.80696006e-10 2.37435212e-09] [ 9.10182141e-10 8.80696006e-10 2.37435212e-09] [ 9.10182141e-10 -8.80696006e-10 -2.37435212e-09] [-9.10182141e-10 8.80696006e-10 -2.37435212e-09] [-6.19352033e-10 -3.79442396e-10 -1.51703417e-09] [ 6.19352033e-10 3.79442396e-10 -1.51703417e-09] [ 6.19352033e-10 -3.79442396e-10 1.51703417e-09] [-6.19352033e-10 3.79442396e-10 1.51703417e-09] [ 5.89641617e-10 1.78417709e-09 1.14080497e-10] [-5.89641617e-10 -1.78417709e-09 1.14080497e-10] [-5.89641617e-10 1.78417709e-09 -1.14080497e-10] [ 5.89641617e-10 -1.78417709e-09 -1.14080497e-10] [-2.83856686e-10 -2.47843191e-09 6.22134382e-10] [ 2.83856686e-10 2.47843191e-09 6.22134382e-10] [ 2.83856686e-10 -2.47843191e-09 -6.22134382e-10] [-2.83856686e-10 2.47843191e-09 -6.22134382e-10] [ 8.23737571e-10 1.84799090e-11 -1.83903490e-09] [-8.23737571e-10 -1.84799090e-11 -1.83903490e-09] [-8.23737571e-10 1.84799090e-11 1.83903490e-09] [ 8.23737571e-10 -1.84799090e-11 1.83903490e-09] [ 6.23061016e-09 2.47423993e-10 7.43766984e-10] [-6.23061016e-09 -2.47423993e-10 7.43766984e-10] [-6.23061016e-09 2.47423993e-10 -7.43766984e-10] [ 6.23061016e-09 -2.47423993e-10 -7.43766984e-10] [-1.07954007e-10 -5.20803771e-10 7.04660294e-10] [ 1.07954007e-10 5.20803771e-10 7.04660294e-10] [ 1.07954007e-10 -5.20803771e-10 -7.04660294e-10] [-1.07954007e-10 5.20803771e-10 -7.04660294e-10] [ 3.12688195e-10 -7.65887137e-10 -1.54132530e-09] [-3.12688195e-10 7.65887137e-10 -1.54132530e-09] [-3.12688195e-10 -7.65887137e-10 1.54132530e-09] [ 3.12688195e-10 7.65887137e-10 1.54132530e-09] [ 1.48161076e-09 4.12048328e-09 -3.82084454e-09] [-1.48161076e-09 -4.12048328e-09 -3.82084454e-09] [-1.48161076e-09 4.12048328e-09 3.82084454e-09] [ 1.48161076e-09 -4.12048328e-09 3.82084454e-09] [ 2.91581051e-09 4.15074510e-09 8.29377566e-10] [-2.91581051e-09 -4.15074510e-09 8.29377566e-10] [-2.91581051e-09 4.15074510e-09 -8.29377566e-10] [ 2.91581051e-09 -4.15074510e-09 -8.29377566e-10]] stress = [ 2.13149610e-11 -2.39597236e-11 -1.14821615e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5591160962940493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0