element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 18:56:43 -3238.646298 3.043575 BFGS: 1 18:56:44 -3243.644514 1.331018 BFGS: 2 18:56:47 -3245.006586 0.855418 BFGS: 3 18:56:47 -3246.091303 0.693932 BFGS: 4 18:56:48 -3246.401205 0.456166 BFGS: 5 18:56:48 -3246.569962 0.242980 BFGS: 6 18:56:49 -3246.644087 0.225426 BFGS: 7 18:56:49 -3246.692110 0.201786 BFGS: 8 18:56:51 -3246.721858 0.177805 BFGS: 9 18:56:52 -3246.749067 0.163169 BFGS: 10 18:56:53 -3246.768598 0.173037 BFGS: 11 18:56:54 -3246.785758 0.148830 BFGS: 12 18:56:55 -3246.801040 0.141169 BFGS: 13 18:56:56 -3246.817684 0.117883 BFGS: 14 18:56:57 -3246.835287 0.119447 BFGS: 15 18:56:58 -3246.851800 0.129045 BFGS: 16 18:56:58 -3246.869334 0.137173 BFGS: 17 18:56:59 -3246.883530 0.142016 BFGS: 18 18:57:00 -3246.893568 0.145439 BFGS: 19 18:57:01 -3246.907143 0.146859 BFGS: 20 18:57:02 -3246.920598 0.148463 BFGS: 21 18:57:03 -3246.932575 0.149691 BFGS: 22 18:57:04 -3246.943467 0.151692 BFGS: 23 18:57:06 -3246.961999 0.152916 BFGS: 24 18:57:08 -3246.977284 0.153351 BFGS: 25 18:57:11 -3246.997083 0.152110 BFGS: 26 18:57:14 -3247.009403 0.149854 BFGS: 27 18:57:17 -3247.022085 0.146293 BFGS: 28 18:57:19 -3247.029306 0.141981 BFGS: 29 18:57:19 -3247.044219 0.134954 BFGS: 30 18:57:21 -3247.054125 0.154875 BFGS: 31 18:57:23 -3247.064215 0.133756 BFGS: 32 18:57:24 -3247.076342 0.110884 BFGS: 33 18:57:25 -3247.085542 0.103078 BFGS: 34 18:57:26 -3247.094945 0.093580 BFGS: 35 18:57:27 -3247.103110 0.086076 BFGS: 36 18:57:27 -3247.109376 0.098653 BFGS: 37 18:57:28 -3247.113919 0.094042 BFGS: 38 18:57:29 -3247.120113 0.086433 BFGS: 39 18:57:30 -3247.124079 0.093008 BFGS: 40 18:57:31 -3247.129216 0.070901 BFGS: 41 18:57:32 -3247.133900 0.046478 BFGS: 42 18:57:33 -3247.134817 0.051018 BFGS: 43 18:57:34 -3247.139520 0.056604 BFGS: 44 18:57:35 -3247.141955 0.064940 BFGS: 45 18:57:36 -3247.141387 0.070880 BFGS: 46 18:57:37 -3247.143966 0.078052 BFGS: 47 18:57:38 -3247.147592 0.065892 BFGS: 48 18:57:39 -3247.152880 0.077265 BFGS: 49 18:57:41 -3247.159598 0.073932 BFGS: 50 18:57:42 -3247.167081 0.071170 BFGS: 51 18:57:42 -3247.173406 0.065065 BFGS: 52 18:57:43 -3247.175873 0.058109 BFGS: 53 18:57:44 -3247.181481 0.063206 BFGS: 54 18:57:46 -3247.182513 0.056051 BFGS: 55 18:57:47 -3247.185037 0.056893 BFGS: 56 18:57:48 -3247.182917 0.053468 BFGS: 57 18:57:49 -3247.184197 0.055722 BFGS: 58 18:57:50 -3247.184914 0.054940 BFGS: 59 18:57:52 -3247.189444 0.055070 BFGS: 60 18:57:53 -3247.192292 0.053765 BFGS: 61 18:57:54 -3247.195537 0.052333 BFGS: 62 18:57:55 -3247.200348 0.050284 BFGS: 63 18:57:56 -3247.202760 0.062551 BFGS: 64 18:57:57 -3247.203356 0.057280 BFGS: 65 18:57:58 -3247.206239 0.045196 BFGS: 66 18:57:59 -3247.205965 0.043343 BFGS: 67 18:58:00 -3247.205101 0.043780 BFGS: 68 18:58:01 -3247.205705 0.042251 BFGS: 69 18:58:02 -3247.206474 0.041973 BFGS: 70 18:58:02 -3247.203697 0.039295 BFGS: 71 18:58:03 -3247.205961 0.042289 BFGS: 72 18:58:03 -3247.203071 0.035508 BFGS: 73 18:58:04 -3247.202958 0.034541 BFGS: 74 18:58:04 -3247.203954 0.033633 BFGS: 75 18:58:05 -3247.204150 0.033063 BFGS: 76 18:58:06 -3247.204978 0.032073 BFGS: 77 18:58:06 -3247.205747 0.031423 BFGS: 78 18:58:07 -3247.207366 0.030074 BFGS: 79 18:58:08 -3247.208015 0.029070 BFGS: 80 18:58:09 -3247.208578 0.028090 BFGS: 81 18:58:10 -3247.209308 0.027699 BFGS: 82 18:58:11 -3247.204569 0.032792 BFGS: 83 18:58:13 -3247.206074 0.033496 BFGS: 84 18:58:14 -3247.208776 0.051847 BFGS: 85 18:58:16 -3247.211021 0.062869 BFGS: 86 18:58:17 -3247.211736 0.062990 BFGS: 87 18:58:20 -3247.213527 0.052369 BFGS: 88 18:58:22 -3247.217009 0.041512 BFGS: 89 18:58:23 -3247.214648 0.048880 BFGS: 90 18:58:24 -3247.216734 0.052607 BFGS: 91 18:58:26 -3247.218945 0.052180 BFGS: 92 18:58:26 -3247.218079 0.046800 BFGS: 93 18:58:28 -3247.220858 0.036851 BFGS: 94 18:58:29 -3247.220403 0.028879 BFGS: 95 18:58:30 -3247.220548 0.023617 BFGS: 96 18:58:34 -3247.221221 0.018058 BFGS: 97 18:58:36 -3247.221661 0.017904 BFGS: 98 18:58:38 -3247.223227 0.014819 BFGS: 99 18:58:40 -3247.223472 0.009897 BFGS: 100 18:58:41 -3247.223663 0.009589 BFGS: 101 18:58:43 -3247.222478 0.009243 BFGS: 102 18:58:44 -3247.222596 0.011148 BFGS: 103 18:58:45 -3247.221316 0.011550 BFGS: 104 18:58:46 -3247.221550 0.012192 BFGS: 105 18:58:48 -3247.221632 0.013323 BFGS: 106 18:58:48 -3247.221741 0.011601 BFGS: 107 18:58:49 -3247.221810 0.008705 BFGS: 108 18:58:50 -3247.221896 0.008653 BFGS: 109 18:58:51 -3247.220863 0.006046 BFGS: 110 18:58:52 -3247.221033 0.005732 BFGS: 111 18:58:53 -3247.221064 0.006632 BFGS: 112 18:58:54 -3247.221139 0.006368 BFGS: 113 18:58:55 -3247.221202 0.006330 BFGS: 114 18:58:56 -3247.221244 0.006427 BFGS: 115 18:58:57 -3247.221261 0.006286 BFGS: 116 18:58:58 -3247.221315 0.005985 BFGS: 117 18:58:59 -3247.221377 0.007326 BFGS: 118 18:59:00 -3247.220042 0.006450 BFGS: 119 18:59:01 -3247.221416 0.005373 BFGS: 120 18:59:02 -3247.221409 0.005451 BFGS: 121 18:59:03 -3247.221469 0.005385 BFGS: 122 18:59:05 -3247.221474 0.005212 BFGS: 123 18:59:07 -3247.220180 0.004975 BFGS: 124 18:59:08 -3247.220208 0.004731 BFGS: 125 18:59:09 -3247.221582 0.004625 BFGS: 126 18:59:10 -3247.221576 0.004658 BFGS: 127 18:59:11 -3247.221592 0.004676 BFGS: 128 18:59:11 -3247.221599 0.004861 BFGS: 129 18:59:12 -3247.222997 0.005093 BFGS: 130 18:59:13 -3247.223025 0.005230 BFGS: 131 18:59:14 -3247.223052 0.005327 BFGS: 132 18:59:15 -3247.223111 0.005268 BFGS: 133 18:59:17 -3247.223159 0.005096 BFGS: 134 18:59:18 -3247.222042 0.004895 BFGS: 135 18:59:19 -3247.222054 0.004817 BFGS: 136 18:59:20 -3247.222040 0.004774 BFGS: 137 18:59:21 -3247.222075 0.004753 BFGS: 138 18:59:22 -3247.222070 0.004733 BFGS: 139 18:59:22 -3247.222087 0.004692 BFGS: 140 18:59:23 -3247.222082 0.004605 BFGS: 141 18:59:23 -3247.222077 0.004733 BFGS: 142 18:59:23 -3247.222128 0.006055 BFGS: 143 18:59:24 -3247.222176 0.006258 BFGS: 144 18:59:25 -3247.220892 0.004408 BFGS: 145 18:59:25 -3247.220882 0.004481 BFGS: 146 18:59:26 -3247.220934 0.004339 BFGS: 147 18:59:27 -3247.222327 0.005832 BFGS: 148 18:59:27 -3247.222342 0.006219 BFGS: 149 18:59:29 -3247.222326 0.004755 BFGS: 150 18:59:32 -3247.222343 0.002885 BFGS: 151 18:59:33 -3247.222334 0.001761 BFGS: 152 18:59:34 -3247.222347 0.001747 BFGS: 153 18:59:35 -3247.222339 0.001742 BFGS: 154 18:59:35 -3247.222345 0.001730 BFGS: 155 18:59:36 -3247.222354 0.001715 BFGS: 156 18:59:37 -3247.222344 0.001703 BFGS: 157 18:59:39 -3247.222327 0.001690 BFGS: 158 18:59:39 -3247.222320 0.001671 BFGS: 159 18:59:41 -3247.222372 0.001807 BFGS: 160 18:59:42 -3247.222308 0.002490 BFGS: 161 18:59:44 -3247.222332 0.003058 BFGS: 162 18:59:46 -3247.222332 0.003091 BFGS: 163 18:59:48 -3247.222344 0.002794 BFGS: 164 18:59:49 -3247.221290 0.003629 BFGS: 165 18:59:50 -3247.221263 0.004295 BFGS: 166 18:59:51 -3247.221293 0.003865 BFGS: 167 18:59:52 -3247.218798 0.002652 BFGS: 168 18:59:52 -3247.218840 0.001326 BFGS: 169 18:59:53 -3247.218874 0.001270 BFGS: 170 18:59:54 -3247.218797 0.001254 BFGS: 171 18:59:55 -3247.218813 0.001238 BFGS: 172 18:59:57 -3247.218838 0.001211 BFGS: 173 18:59:58 -3247.218848 0.001171 BFGS: 174 18:59:59 -3247.218845 0.001113 BFGS: 175 18:59:59 -3247.218830 0.001154 BFGS: 176 19:00:00 -3247.218869 0.001180 BFGS: 177 19:00:01 -3247.218853 0.000998 BFGS: 178 19:00:02 -3247.218834 0.000941 BFGS: 179 19:00:03 -3247.218811 0.000876 BFGS: 180 19:00:05 -3247.218809 0.000775 BFGS: 181 19:00:08 -3247.218827 0.000772 BFGS: 182 19:00:09 -3247.218797 0.000772 BFGS: 183 19:00:10 -3247.218793 0.000770 BFGS: 184 19:00:11 -3247.218813 0.000766 BFGS: 185 19:00:12 -3247.218819 0.000756 BFGS: 186 19:00:12 -3247.218847 0.000740 BFGS: 187 19:00:13 -3247.218799 0.000779 BFGS: 188 19:00:14 -3247.218804 0.001118 BFGS: 189 19:00:15 -3247.217429 0.001629 BFGS: 190 19:00:16 -3247.217415 0.002548 BFGS: 191 19:00:17 -3247.217423 0.002050 BFGS: 192 19:00:18 -3247.216040 0.000314 BFGS: 193 19:00:18 -3247.216039 0.000302 BFGS: 194 19:00:19 -3247.216032 0.000314 BFGS: 195 19:00:20 -3247.216036 0.000319 BFGS: 196 19:00:20 -3247.216047 0.000324 BFGS: 197 19:00:21 -3247.216057 0.000329 BFGS: 198 19:00:22 -3247.216060 0.000331 BFGS: 199 19:00:23 -3247.216077 0.000396 BFGS: 200 19:00:24 -3247.216063 0.000592 BFGS: 201 19:00:25 -3247.216053 0.000698 BFGS: 202 19:00:26 -3247.216040 0.000532 BFGS: 203 19:00:27 -3247.216058 0.000210 BFGS: 204 19:00:29 -3247.216049 0.000037 BFGS: 205 19:00:30 -3247.216080 0.000008 BFGS: 206 19:00:31 -3247.216063 0.000003 BFGS: 207 19:00:32 -3247.216050 0.000001 BFGS: 208 19:00:33 -3247.216058 0.000001 BFGS: 209 19:00:34 -3247.216067 0.000002 BFGS: 210 19:00:35 -3247.216072 0.000001 BFGS: 211 19:00:37 -3247.216070 0.000001 BFGS: 212 19:00:40 -3247.216073 0.000001 BFGS: 213 19:00:41 -3247.216065 0.000001 BFGS: 214 19:00:42 -3247.216079 0.000001 BFGS: 215 19:00:43 -3247.216075 0.000001 BFGS: 216 19:00:44 -3247.216090 0.000001 BFGS: 217 19:00:45 -3247.216073 0.000001 BFGS: 218 19:00:46 -3247.216087 0.000001 BFGS: 219 19:00:47 -3247.216061 0.000002 BFGS: 220 19:00:48 -3247.216074 0.000001 BFGS: 221 19:00:49 -3247.216058 0.000004 BFGS: 222 19:00:50 -3247.216071 0.000001 BFGS: 223 19:00:51 -3247.216077 0.000001 BFGS: 224 19:00:52 -3247.216076 0.000001 BFGS: 225 19:00:53 -3247.216081 0.000001 BFGS: 226 19:00:54 -3247.216077 0.000001 BFGS: 227 19:00:55 -3247.216090 0.000001 BFGS: 228 19:00:57 -3247.216089 0.000001 BFGS: 229 19:01:00 -3247.216086 0.000001 BFGS: 230 19:01:01 -3247.216073 0.000001 BFGS: 231 19:01:03 -3247.216070 0.000001 BFGS: 232 19:01:04 -3247.216082 0.000001 BFGS: 233 19:01:06 -3247.216080 0.000002 BFGS: 234 19:01:09 -3247.216085 0.000001 BFGS: 235 19:01:11 -3247.216070 0.000003 BFGS: 236 19:01:13 -3247.216069 0.000001 BFGS: 237 19:01:14 -3247.216083 0.000001 BFGS: 238 19:01:15 -3247.216072 0.000001 BFGS: 239 19:01:17 -3247.216071 0.000001 BFGS: 240 19:01:18 -3247.216075 0.000001 BFGS: 241 19:01:19 -3247.216074 0.000002 BFGS: 242 19:01:20 -3247.216075 0.000001 BFGS: 243 19:01:21 -3247.216066 0.000003 BFGS: 244 19:01:22 -3247.216077 0.000001 BFGS: 245 19:01:23 -3247.216073 0.000005 BFGS: 246 19:01:25 -3247.216069 0.000001 BFGS: 247 19:01:26 -3247.216072 0.000001 BFGS: 248 19:01:27 -3247.216070 0.000000 BFGS: 249 19:01:27 -3247.216063 0.000000 BFGS: 250 19:01:28 -3247.216073 0.000001 BFGS: 251 19:01:29 -3247.216068 0.000001 BFGS: 252 19:01:30 -3247.216064 0.000001 BFGS: 253 19:01:30 -3247.216065 0.000001 BFGS: 254 19:01:31 -3247.216053 0.000001 BFGS: 255 19:01:31 -3247.216057 0.000000 BFGS: 256 19:01:33 -3247.216066 0.000001 BFGS: 257 19:01:34 -3247.216054 0.000001 BFGS: 258 19:01:35 -3247.216060 0.000001 BFGS: 259 19:01:37 -3247.216068 0.000000 BFGS: 260 19:01:39 -3247.216061 0.000001 BFGS: 261 19:01:41 -3247.216066 0.000000 BFGS: 262 19:01:44 -3247.216060 0.000001 BFGS: 263 19:01:47 -3247.216065 0.000000 BFGS: 264 19:01:48 -3247.216054 0.000001 BFGS: 265 19:01:49 -3247.216067 0.000000 BFGS: 266 19:01:50 -3247.216066 0.000001 BFGS: 267 19:01:51 -3247.216064 0.000000 BFGS: 268 19:01:54 -3247.216052 0.000001 BFGS: 269 19:01:56 -3247.216062 0.000000 BFGS: 270 19:01:57 -3247.216060 0.000001 BFGS: 271 19:01:58 -3247.216059 0.000001 BFGS: 272 19:01:59 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20:53:35 -3247.216067 0.000000 BFGS: 9957 20:53:35 -3247.216068 0.000000 BFGS: 9958 20:53:36 -3247.216069 0.000000 BFGS: 9959 20:53:36 -3247.216073 0.000001 BFGS: 9960 20:53:36 -3247.216055 0.000001 BFGS: 9961 20:53:37 -3247.216070 0.000000 BFGS: 9962 20:53:37 -3247.216061 0.000000 BFGS: 9963 20:53:37 -3247.216065 0.000000 BFGS: 9964 20:53:38 -3247.216067 0.000000 BFGS: 9965 20:53:38 -3247.216073 0.000000 BFGS: 9966 20:53:38 -3247.216059 0.000000 BFGS: 9967 20:53:39 -3247.216065 0.000000 BFGS: 9968 20:53:39 -3247.216069 0.000000 BFGS: 9969 20:53:39 -3247.216067 0.000000 BFGS: 9970 20:53:40 -3247.216062 0.000000 BFGS: 9971 20:53:40 -3247.216063 0.000000 BFGS: 9972 20:53:40 -3247.216068 0.000000 BFGS: 9973 20:53:41 -3247.216075 0.000001 BFGS: 9974 20:53:41 -3247.216063 0.000000 BFGS: 9975 20:53:42 -3247.216065 0.000000 BFGS: 9976 20:53:42 -3247.216071 0.000000 BFGS: 9977 20:53:42 -3247.216059 0.000000 BFGS: 9978 20:53:43 -3247.216069 0.000000 BFGS: 9979 20:53:43 -3247.216062 0.000000 BFGS: 9980 20:53:44 -3247.216067 0.000000 BFGS: 9981 20:53:44 -3247.216064 0.000000 BFGS: 9982 20:53:44 -3247.216066 0.000000 BFGS: 9983 20:53:44 -3247.216063 0.000000 BFGS: 9984 20:53:44 -3247.216077 0.000001 BFGS: 9985 20:53:45 -3247.216071 0.000000 BFGS: 9986 20:53:45 -3247.216059 0.000000 BFGS: 9987 20:53:45 -3247.216064 0.000001 BFGS: 9988 20:53:46 -3247.216069 0.000000 BFGS: 9989 20:53:46 -3247.216071 0.000000 BFGS: 9990 20:53:46 -3247.216062 0.000000 BFGS: 9991 20:53:46 -3247.216060 0.000000 BFGS: 9992 20:53:46 -3247.216061 0.000000 BFGS: 9993 20:53:47 -3247.216070 0.000000 BFGS: 9994 20:53:47 -3247.216067 0.000000 BFGS: 9995 20:53:47 -3247.216074 0.000001 BFGS: 9996 20:53:47 -3247.216059 0.000000 BFGS: 9997 20:53:47 -3247.216071 0.000000 BFGS: 9998 20:53:48 -3247.216064 0.000000 BFGS: 9999 20:53:48 -3247.216065 0.000000 BFGS: 10000 20:53:48 -3247.216071 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6173519107899447e-07 eV/Angstrom Maximum stress component: 1.3772829512181793e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [9.16346631e-01 7.59374334e-34 6.12639670e-01] [8.36533694e-02 0.00000000e+00 3.87360330e-01] [4.16346631e-01 5.00000000e-01 6.12639670e-01] [5.83653369e-01 5.00000000e-01 3.87360330e-01] [2.49621492e-01 1.77559587e-33 3.87006058e-01] [7.50378508e-01 2.43446478e-33 6.12993942e-01] [7.49621492e-01 5.00000000e-01 3.87006058e-01] [2.50378508e-01 5.00000000e-01 6.12993942e-01] [5.96529870e-01 3.12683549e-34 6.46132596e-01] [4.03470130e-01 8.15210682e-34 3.53867404e-01] [9.65298695e-02 5.00000000e-01 6.46132596e-01] [9.03470130e-01 5.00000000e-01 3.53867404e-01] [1.79135417e-01 0.00000000e+00 8.17195286e-01] [8.20864583e-01 9.32467013e-34 1.82804714e-01] [6.79135417e-01 5.00000000e-01 8.17195286e-01] [3.20864583e-01 5.00000000e-01 1.82804714e-01] [4.42464869e-01 0.00000000e+00 7.36001334e-01] [5.57535131e-01 8.93381569e-35 2.63998666e-01] [9.42464869e-01 5.00000000e-01 7.36001334e-01] [5.75351314e-02 5.00000000e-01 2.63998666e-01] [8.24915894e-01 0.00000000e+00 3.22353908e-02] [1.75084106e-01 4.60091508e-33 9.67764609e-01] [3.24915894e-01 5.00000000e-01 3.22353908e-02] [6.75084106e-01 5.00000000e-01 9.67764609e-01] [8.67155521e-01 2.45679932e-34 4.13587661e-01] [1.32844479e-01 1.56341775e-33 5.86412339e-01] [3.67155521e-01 5.00000000e-01 4.13587661e-01] [6.32844479e-01 5.00000000e-01 5.86412339e-01] [1.42249475e-01 2.49442597e-01 3.08772280e-01] [8.57750525e-01 2.49442597e-01 6.91227720e-01] [6.42249475e-01 7.49442597e-01 3.08772280e-01] [3.57750525e-01 7.49442597e-01 6.91227720e-01] [8.57750525e-01 7.50557403e-01 6.91227720e-01] [1.42249475e-01 7.50557403e-01 3.08772280e-01] [3.57750525e-01 2.50557403e-01 6.91227720e-01] [6.42249475e-01 2.50557403e-01 3.08772280e-01] [5.63213612e-01 7.56000353e-01 8.63076194e-01] [4.36786388e-01 7.56000353e-01 1.36923806e-01] [6.32136118e-02 2.56000353e-01 8.63076194e-01] [9.36786388e-01 2.56000353e-01 1.36923806e-01] [4.36786388e-01 2.43999647e-01 1.36923806e-01] [5.63213612e-01 2.43999647e-01 8.63076194e-01] [9.36786388e-01 7.43999647e-01 1.36923806e-01] [6.32136118e-02 7.43999647e-01 8.63076194e-01] [3.45947272e-01 2.38190113e-01 5.13692386e-01] [6.54052728e-01 2.38190113e-01 4.86307614e-01] [8.45947272e-01 7.38190113e-01 5.13692386e-01] [1.54052728e-01 7.38190113e-01 4.86307614e-01] [6.54052728e-01 7.61809887e-01 4.86307614e-01] [3.45947272e-01 7.61809887e-01 5.13692386e-01] [1.54052728e-01 2.61809887e-01 4.86307614e-01] [8.45947272e-01 2.61809887e-01 5.13692386e-01] [7.57428408e-01 2.36769859e-01 9.20863694e-01] [2.42571592e-01 2.36769859e-01 7.91363065e-02] [2.57428408e-01 7.36769859e-01 9.20863694e-01] [7.42571592e-01 7.36769859e-01 7.91363065e-02] [2.42571592e-01 7.63230141e-01 7.91363065e-02] [7.57428408e-01 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2.50169135e-01 6.66448531e-01] [5.51164262e-01 2.81797994e-01 7.21514882e-01] [4.48835738e-01 2.81797994e-01 2.78485118e-01] [5.11642616e-02 7.81797994e-01 7.21514882e-01] [9.48835738e-01 7.81797994e-01 2.78485118e-01] [4.48835738e-01 7.18202006e-01 2.78485118e-01] [5.51164262e-01 7.18202006e-01 7.21514882e-01] [9.48835738e-01 2.18202006e-01 2.78485118e-01] [5.11642616e-02 2.18202006e-01 7.21514882e-01] [3.63959526e-01 3.14392336e-01 4.12088836e-01] [6.36040474e-01 3.14392336e-01 5.87911164e-01] [8.63959526e-01 8.14392336e-01 4.12088836e-01] [1.36040474e-01 8.14392336e-01 5.87911164e-01] [6.36040474e-01 6.85607664e-01 5.87911164e-01] [3.63959526e-01 6.85607664e-01 4.12088836e-01] [1.36040474e-01 1.85607664e-01 5.87911164e-01] [8.63959526e-01 1.85607664e-01 4.12088836e-01] [4.31613523e-01 3.14344557e-01 6.27062210e-01] [5.68386477e-01 3.14344557e-01 3.72937790e-01] [9.31613523e-01 8.14344557e-01 6.27062210e-01] [6.83864771e-02 8.14344557e-01 3.72937790e-01] [5.68386477e-01 6.85655443e-01 3.72937790e-01] [4.31613523e-01 6.85655443e-01 6.27062210e-01] [6.83864771e-02 1.85655443e-01 3.72937790e-01] [9.31613523e-01 1.85655443e-01 6.27062210e-01] [2.51972450e-01 1.85091712e-01 3.91748006e-01] [7.48027550e-01 1.85091712e-01 6.08251994e-01] [7.51972450e-01 6.85091712e-01 3.91748006e-01] [2.48027550e-01 6.85091712e-01 6.08251994e-01] [7.48027550e-01 8.14908288e-01 6.08251994e-01] [2.51972450e-01 8.14908288e-01 3.91748006e-01] [2.48027550e-01 3.14908288e-01 6.08251994e-01] [7.51972450e-01 3.14908288e-01 3.91748006e-01] [6.01368756e-01 1.85688258e-01 6.50743636e-01] [3.98631244e-01 1.85688258e-01 3.49256364e-01] [1.01368756e-01 6.85688258e-01 6.50743636e-01] [8.98631244e-01 6.85688258e-01 3.49256364e-01] [3.98631244e-01 8.14311742e-01 3.49256364e-01] [6.01368756e-01 8.14311742e-01 6.50743636e-01] [8.98631244e-01 3.14311742e-01 3.49256364e-01] [1.01368756e-01 3.14311742e-01 6.50743636e-01] [6.65422479e-01 3.14425666e-01 8.05090891e-01] [3.34577521e-01 3.14425666e-01 1.94909109e-01] [1.65422479e-01 8.14425666e-01 8.05090891e-01] [8.34577521e-01 8.14425666e-01 1.94909109e-01] [3.34577521e-01 6.85574334e-01 1.94909109e-01] [6.65422479e-01 6.85574334e-01 8.05090891e-01] [8.34577521e-01 1.85574334e-01 1.94909109e-01] [1.65422479e-01 1.85574334e-01 8.05090891e-01] [4.45614644e-01 8.14534225e-01 7.39746012e-01] [5.54385356e-01 8.14534225e-01 2.60253988e-01] [9.45614644e-01 3.14534225e-01 7.39746012e-01] [5.43853556e-02 3.14534225e-01 2.60253988e-01] [5.54385356e-01 1.85465775e-01 2.60253988e-01] [4.45614644e-01 1.85465775e-01 7.39746012e-01] [5.43853556e-02 6.85465775e-01 2.60253988e-01] [9.45614644e-01 6.85465775e-01 7.39746012e-01] [8.18950027e-01 1.85265786e-01 2.32915981e-02] [1.81049973e-01 1.85265786e-01 9.76708402e-01] [3.18950027e-01 6.85265786e-01 2.32915981e-02] [6.81049973e-01 6.85265786e-01 9.76708402e-01] [1.81049973e-01 8.14734214e-01 9.76708402e-01] [8.18950027e-01 8.14734214e-01 2.32915981e-02] [6.81049973e-01 3.14734214e-01 9.76708402e-01] [3.18950027e-01 3.14734214e-01 2.32915981e-02]] cellpar = Cell([[30.71894829024879, -5.576741855360931e-19, -0.036519033105979835], [-1.5520362329466182e-19, 8.623101304870957, 1.0975384579497088e-18], [-27.260957812707595, 2.065084503678182e-18, 12.212643784632148]]) forces = [[ 3.11308838e-23 2.28251591e-22 2.01135008e-23] [ 9.87800912e-23 -4.56503182e-22 -1.01926857e-23] [-8.19511208e-23 -2.28251591e-22 -2.00530852e-23] [ 4.79598542e-23 4.56503182e-22 -1.01322700e-23] [ 8.07290291e-08 1.11336227e-26 9.76382686e-08] [-8.07290291e-08 -1.11336227e-26 -9.76382686e-08] [ 8.07290291e-08 1.11336227e-26 9.76382686e-08] [-8.07290291e-08 -1.11336227e-26 -9.76382686e-08] [-9.82869295e-09 1.25409478e-28 -3.99612373e-10] [ 9.82869295e-09 -1.25409478e-28 3.99612373e-10] [-9.82869295e-09 1.25409478e-28 -3.99612373e-10] [ 9.82869295e-09 -1.25409478e-28 3.99612373e-10] [ 5.43391757e-08 2.74576289e-28 9.71763362e-09] [-5.43391757e-08 -2.74576289e-28 -9.71763362e-09] [ 5.43391757e-08 2.74576289e-28 9.71763362e-09] [-5.43391757e-08 -2.74576289e-28 -9.71763362e-09] [-1.24134731e-08 1.39069925e-27 9.05455066e-09] [ 1.24134731e-08 -1.39069925e-27 -9.05455066e-09] [-1.24134731e-08 1.39069925e-27 9.05455066e-09] [ 1.24134731e-08 -1.39069925e-27 -9.05455066e-09] [-9.10591210e-09 -2.09707329e-27 -1.75389034e-08] [ 9.10591210e-09 2.09707329e-27 1.75389034e-08] [-9.10591210e-09 -2.09707329e-27 -1.75389034e-08] [ 9.10591210e-09 2.09707329e-27 1.75389034e-08] [-5.52271717e-08 -1.13870821e-27 -1.65448636e-08] [ 5.52271717e-08 1.13870821e-27 1.65448636e-08] [-5.52271717e-08 -1.13870821e-27 -1.65448636e-08] [ 5.52271717e-08 1.13870821e-27 1.65448636e-08] [ 2.36374212e-08 -6.49612938e-28 -1.73853986e-09] [-2.36374212e-08 6.49612938e-28 1.73853986e-09] [ 2.36374212e-08 -6.49612938e-28 -1.73853986e-09] [-2.36374212e-08 6.49612938e-28 1.73853986e-09] [ 1.54010543e-08 6.40888348e-09 3.02069661e-08] [-1.54010543e-08 6.40888348e-09 -3.02069661e-08] [ 1.54010543e-08 6.40888348e-09 3.02069661e-08] [-1.54010543e-08 6.40888348e-09 -3.02069661e-08] [-1.54010543e-08 -6.40888348e-09 -3.02069661e-08] [ 1.54010543e-08 -6.40888348e-09 3.02069661e-08] [-1.54010543e-08 -6.40888348e-09 -3.02069661e-08] [ 1.54010543e-08 -6.40888348e-09 3.02069661e-08] [ 2.72848110e-08 5.71324799e-09 -6.70186160e-08] [-2.72848110e-08 5.71324799e-09 6.70186160e-08] [ 2.72848110e-08 5.71324799e-09 -6.70186160e-08] [-2.72848110e-08 5.71324799e-09 6.70186160e-08] [-2.72848110e-08 -5.71324799e-09 6.70186160e-08] [ 2.72848110e-08 -5.71324799e-09 -6.70186160e-08] [-2.72848110e-08 -5.71324799e-09 6.70186160e-08] [ 2.72848110e-08 -5.71324799e-09 -6.70186160e-08] [-8.66914442e-08 -1.31345787e-07 4.29025454e-08] [ 8.66914442e-08 -1.31345787e-07 -4.29025454e-08] [-8.66914442e-08 -1.31345787e-07 4.29025454e-08] [ 8.66914442e-08 -1.31345787e-07 -4.29025454e-08] [ 8.66914442e-08 1.31345787e-07 -4.29025454e-08] [-8.66914442e-08 1.31345787e-07 4.29025454e-08] [ 8.66914442e-08 1.31345787e-07 -4.29025454e-08] [-8.66914442e-08 1.31345787e-07 4.29025454e-08] [-5.81863733e-09 1.99412374e-10 -4.43213716e-08] [ 5.81863733e-09 1.99412374e-10 4.43213716e-08] [-5.81863733e-09 1.99412374e-10 -4.43213716e-08] [ 5.81863733e-09 1.99412374e-10 4.43213716e-08] [ 5.81863733e-09 -1.99412374e-10 4.43213716e-08] [-5.81863733e-09 -1.99412374e-10 -4.43213716e-08] [ 5.81863733e-09 -1.99412374e-10 4.43213716e-08] [-5.81863733e-09 -1.99412374e-10 -4.43213716e-08] [ 9.48416231e-08 7.27417575e-09 5.43022314e-08] [-9.48416231e-08 7.27417575e-09 -5.43022314e-08] [ 9.48416231e-08 7.27417575e-09 5.43022314e-08] [-9.48416231e-08 7.27417575e-09 -5.43022314e-08] [-9.48416231e-08 -7.27417575e-09 -5.43022314e-08] [ 9.48416231e-08 -7.27417575e-09 5.43022314e-08] [-9.48416231e-08 -7.27417575e-09 -5.43022314e-08] [ 9.48416231e-08 -7.27417575e-09 5.43022314e-08] [ 1.18696143e-07 7.37453452e-09 8.04105266e-08] [-1.18696143e-07 7.37453452e-09 -8.04105266e-08] [ 1.18696143e-07 7.37453452e-09 8.04105266e-08] [-1.18696143e-07 7.37453452e-09 -8.04105266e-08] [-1.18696143e-07 -7.37453452e-09 -8.04105266e-08] [ 1.18696143e-07 -7.37453452e-09 8.04105266e-08] [-1.18696143e-07 -7.37453452e-09 -8.04105266e-08] [ 1.18696143e-07 -7.37453452e-09 8.04105266e-08] [-7.53254288e-09 -1.10346846e-08 4.64135344e-09] [ 7.53254288e-09 -1.10346846e-08 -4.64135344e-09] [-7.53254288e-09 -1.10346846e-08 4.64135344e-09] [ 7.53254288e-09 -1.10346846e-08 -4.64135344e-09] [ 7.53254288e-09 1.10346846e-08 -4.64135344e-09] [-7.53254288e-09 1.10346846e-08 4.64135344e-09] [ 7.53254288e-09 1.10346846e-08 -4.64135344e-09] [-7.53254288e-09 1.10346846e-08 4.64135344e-09] [ 2.72931554e-08 3.08790163e-09 -4.49365892e-08] [-2.72931554e-08 3.08790163e-09 4.49365892e-08] [ 2.72931554e-08 3.08790163e-09 -4.49365892e-08] [-2.72931554e-08 3.08790163e-09 4.49365892e-08] [-2.72931554e-08 -3.08790163e-09 4.49365892e-08] [ 2.72931554e-08 -3.08790163e-09 -4.49365892e-08] [-2.72931554e-08 -3.08790163e-09 4.49365892e-08] [ 2.72931554e-08 -3.08790163e-09 -4.49365892e-08] [-1.57002514e-08 -5.08277405e-08 1.94383224e-08] [ 1.57002514e-08 -5.08277405e-08 -1.94383224e-08] [-1.57002514e-08 -5.08277405e-08 1.94383224e-08] [ 1.57002514e-08 -5.08277405e-08 -1.94383224e-08] [ 1.57002514e-08 5.08277405e-08 -1.94383224e-08] [-1.57002514e-08 5.08277405e-08 1.94383224e-08] [ 1.57002514e-08 5.08277405e-08 -1.94383224e-08] [-1.57002514e-08 5.08277405e-08 1.94383224e-08] [-8.56305969e-08 1.21595599e-07 -5.41502035e-08] [ 8.56305969e-08 1.21595599e-07 5.41502035e-08] [-8.56305969e-08 1.21595599e-07 -5.41502035e-08] [ 8.56305969e-08 1.21595599e-07 5.41502035e-08] [ 8.56305969e-08 -1.21595599e-07 5.41502035e-08] [-8.56305969e-08 -1.21595599e-07 -5.41502035e-08] [ 8.56305969e-08 -1.21595599e-07 5.41502035e-08] [-8.56305969e-08 -1.21595599e-07 -5.41502035e-08] [ 1.61735191e-07 -4.29793211e-08 -2.44894023e-08] [-1.61735191e-07 -4.29793211e-08 2.44894023e-08] [ 1.61735191e-07 -4.29793211e-08 -2.44894023e-08] [-1.61735191e-07 -4.29793211e-08 2.44894023e-08] [-1.61735191e-07 4.29793211e-08 2.44894023e-08] [ 1.61735191e-07 4.29793211e-08 -2.44894023e-08] [-1.61735191e-07 4.29793211e-08 2.44894023e-08] [ 1.61735191e-07 4.29793211e-08 -2.44894023e-08] [-8.22613765e-09 2.08388592e-08 4.11236459e-08] [ 8.22613765e-09 2.08388592e-08 -4.11236459e-08] [-8.22613765e-09 2.08388592e-08 4.11236459e-08] [ 8.22613765e-09 2.08388592e-08 -4.11236459e-08] [ 8.22613765e-09 -2.08388592e-08 -4.11236459e-08] [-8.22613765e-09 -2.08388592e-08 4.11236459e-08] [ 8.22613765e-09 -2.08388592e-08 -4.11236459e-08] [-8.22613765e-09 -2.08388592e-08 4.11236459e-08] [ 6.81264227e-09 -1.59140764e-08 -4.26128405e-08] [-6.81264227e-09 -1.59140764e-08 4.26128405e-08] [ 6.81264227e-09 -1.59140764e-08 -4.26128405e-08] [-6.81264227e-09 -1.59140764e-08 4.26128405e-08] [-6.81264227e-09 1.59140764e-08 4.26128405e-08] [ 6.81264227e-09 1.59140764e-08 -4.26128405e-08] [-6.81264227e-09 1.59140764e-08 4.26128405e-08] [ 6.81264227e-09 1.59140764e-08 -4.26128405e-08] [ 1.40955674e-07 7.55288740e-08 -2.90716956e-08] [-1.40955674e-07 7.55288740e-08 2.90716956e-08] [ 1.40955674e-07 7.55288740e-08 -2.90716956e-08] [-1.40955674e-07 7.55288740e-08 2.90716956e-08] [-1.40955674e-07 -7.55288740e-08 2.90716956e-08] [ 1.40955674e-07 -7.55288740e-08 -2.90716956e-08] [-1.40955674e-07 -7.55288740e-08 2.90716956e-08] [ 1.40955674e-07 -7.55288740e-08 -2.90716956e-08] [-7.20339341e-08 -5.57526508e-08 1.41506743e-07] [ 7.20339341e-08 -5.57526508e-08 -1.41506743e-07] [-7.20339341e-08 -5.57526508e-08 1.41506743e-07] [ 7.20339341e-08 -5.57526508e-08 -1.41506743e-07] [ 7.20339341e-08 5.57526508e-08 -1.41506743e-07] [-7.20339341e-08 5.57526508e-08 1.41506743e-07] [ 7.20339341e-08 5.57526508e-08 -1.41506743e-07] [-7.20339341e-08 5.57526508e-08 1.41506743e-07] [ 1.04999608e-08 -1.71431098e-08 2.44616627e-09] [-1.04999608e-08 -1.71431098e-08 -2.44616627e-09] [ 1.04999608e-08 -1.71431098e-08 2.44616627e-09] [-1.04999608e-08 -1.71431098e-08 -2.44616627e-09] [-1.04999608e-08 1.71431098e-08 -2.44616627e-09] [ 1.04999608e-08 1.71431098e-08 2.44616627e-09] [-1.04999608e-08 1.71431098e-08 -2.44616627e-09] [ 1.04999608e-08 1.71431098e-08 2.44616627e-09] [ 5.79543867e-08 4.77600882e-08 -1.45258230e-07] [-5.79543867e-08 4.77600882e-08 1.45258230e-07] [ 5.79543867e-08 4.77600882e-08 -1.45258230e-07] [-5.79543867e-08 4.77600882e-08 1.45258230e-07] [-5.79543867e-08 -4.77600882e-08 1.45258230e-07] [ 5.79543867e-08 -4.77600882e-08 -1.45258230e-07] [-5.79543867e-08 -4.77600882e-08 1.45258230e-07] [ 5.79543867e-08 -4.77600882e-08 -1.45258230e-07]] stress = [ 1.37728295e-09 1.22773033e-09 5.58250072e-10 -9.47833868e-30 -3.70433941e-10 2.42435801e-29] energy per atom = -19.32866709165662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0