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_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', '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 09:32:33 -260.058428 0.468456 BFGS: 1 09:32:35 -260.131575 0.401376 BFGS: 2 09:32:36 -260.340060 0.262125 BFGS: 3 09:32:37 -260.362317 0.260000 BFGS: 4 09:32:39 -260.491048 0.171483 BFGS: 5 09:32:40 -260.509427 0.171906 BFGS: 6 09:32:42 -260.557445 0.189318 BFGS: 7 09:32:43 -260.594474 0.209556 BFGS: 8 09:32:44 -260.641680 0.198888 BFGS: 9 09:32:45 -260.670333 0.186516 BFGS: 10 09:32:45 -260.698512 0.191349 BFGS: 11 09:32:46 -260.727419 0.197204 BFGS: 12 09:32:47 -260.753640 0.203118 BFGS: 13 09:32:48 -260.773359 0.207059 BFGS: 14 09:32:48 -260.790617 0.209311 BFGS: 15 09:32:49 -260.808567 0.210564 BFGS: 16 09:32:50 -260.827970 0.211122 BFGS: 17 09:32:51 -260.845696 0.211114 BFGS: 18 09:32:52 -260.862089 0.210764 BFGS: 19 09:32:54 -260.880216 0.210235 BFGS: 20 09:32:55 -260.898834 0.209636 BFGS: 21 09:32:57 -260.917083 0.208939 BFGS: 22 09:32:59 -260.933878 0.208108 BFGS: 23 09:33:00 -260.948768 0.207120 BFGS: 24 09:33:01 -260.962078 0.205977 BFGS: 25 09:33:02 -260.974538 0.204694 BFGS: 26 09:33:03 -260.986828 0.203313 BFGS: 27 09:33:04 -260.999292 0.201870 BFGS: 28 09:33:05 -261.012123 0.200380 BFGS: 29 09:33:06 -261.025343 0.198857 BFGS: 30 09:33:07 -261.038887 0.197303 BFGS: 31 09:33:07 -261.052679 0.195721 BFGS: 32 09:33:08 -261.066623 0.194117 BFGS: 33 09:33:09 -261.080629 0.192496 BFGS: 34 09:33:10 -261.094619 0.190863 BFGS: 35 09:33:10 -261.108527 0.189215 BFGS: 36 09:33:11 -261.122301 0.187555 BFGS: 37 09:33:11 -261.135904 0.185883 BFGS: 38 09:33:12 -261.149306 0.184200 BFGS: 39 09:33:13 -261.162491 0.182506 BFGS: 40 09:33:14 -261.175449 0.180802 BFGS: 41 09:33:14 -261.188180 0.179089 BFGS: 42 09:33:15 -261.200688 0.177367 BFGS: 43 09:33:16 -261.212983 0.175637 BFGS: 44 09:33:18 -261.225080 0.173914 BFGS: 45 09:33:19 -261.236994 0.172184 BFGS: 46 09:33:20 -261.248739 0.170448 BFGS: 47 09:33:20 -261.260332 0.168706 BFGS: 48 09:33:21 -261.271789 0.166957 BFGS: 49 09:33:22 -261.283128 0.165206 BFGS: 50 09:33:23 -261.294364 0.163450 BFGS: 51 09:33:24 -261.305509 0.161688 BFGS: 52 09:33:25 -261.316578 0.159925 BFGS: 53 09:33:25 -261.327586 0.158155 BFGS: 54 09:33:26 -261.338541 0.156379 BFGS: 55 09:33:27 -261.349452 0.154595 BFGS: 56 09:33:27 -261.360327 0.152804 BFGS: 57 09:33:28 -261.371171 0.151005 BFGS: 58 09:33:28 -261.381991 0.149192 BFGS: 59 09:33:29 -261.392794 0.147367 BFGS: 60 09:33:29 -261.403584 0.145532 BFGS: 61 09:33:30 -261.414362 0.143688 BFGS: 62 09:33:30 -261.425127 0.141834 BFGS: 63 09:33:31 -261.435882 0.139971 BFGS: 64 09:33:31 -261.446626 0.138097 BFGS: 65 09:33:31 -261.457359 0.136214 BFGS: 66 09:33:32 -261.468079 0.134319 BFGS: 67 09:33:32 -261.478785 0.132413 BFGS: 68 09:33:33 -261.489475 0.130973 BFGS: 69 09:33:33 -261.500147 0.130668 BFGS: 70 09:33:34 -261.510799 0.130166 BFGS: 71 09:33:34 -261.521415 0.129477 BFGS: 72 09:33:35 -261.532000 0.128600 BFGS: 73 09:33:35 -261.542552 0.127550 BFGS: 74 09:33:36 -261.553075 0.126320 BFGS: 75 09:33:36 -261.563562 0.124919 BFGS: 76 09:33:37 -261.574006 0.123351 BFGS: 77 09:33:37 -261.584402 0.121618 BFGS: 78 09:33:37 -261.594743 0.119722 BFGS: 79 09:33:38 -261.605025 0.117668 BFGS: 80 09:33:38 -261.615241 0.115457 BFGS: 81 09:33:39 -261.625385 0.113093 BFGS: 82 09:33:40 -261.635452 0.110579 BFGS: 83 09:33:40 -261.645434 0.107916 BFGS: 84 09:33:41 -261.655324 0.105108 BFGS: 85 09:33:41 -261.665117 0.103796 BFGS: 86 09:33:42 -261.674806 0.104204 BFGS: 87 09:33:42 -261.684382 0.104488 BFGS: 88 09:33:43 -261.693840 0.104643 BFGS: 89 09:33:43 -261.703172 0.104667 BFGS: 90 09:33:44 -261.712370 0.104557 BFGS: 91 09:33:45 -261.721429 0.104307 BFGS: 92 09:33:45 -261.730339 0.103916 BFGS: 93 09:33:46 -261.739093 0.103378 BFGS: 94 09:33:47 -261.747687 0.102689 BFGS: 95 09:33:47 -261.756112 0.101843 BFGS: 96 09:33:48 -261.764358 0.100837 BFGS: 97 09:33:49 -261.772417 0.099664 BFGS: 98 09:33:50 -261.780282 0.098320 BFGS: 99 09:33:50 -261.787946 0.096795 BFGS: 100 09:33:51 -261.795402 0.095082 BFGS: 101 09:33:52 -261.802643 0.093171 BFGS: 102 09:33:53 -261.809658 0.091056 BFGS: 103 09:33:53 -261.816445 0.088725 BFGS: 104 09:33:54 -261.822998 0.086162 BFGS: 105 09:33:55 -261.829309 0.083348 BFGS: 106 09:33:55 -261.835386 0.080263 BFGS: 107 09:33:56 -261.841220 0.076873 BFGS: 108 09:33:57 -261.846808 0.073145 BFGS: 109 09:33:58 -261.852149 0.069035 BFGS: 110 09:33:59 -261.857249 0.064483 BFGS: 111 09:33:59 -261.862121 0.059408 BFGS: 112 09:34:00 -261.866791 0.053692 BFGS: 113 09:34:01 -261.871308 0.050025 BFGS: 114 09:34:02 -261.875780 0.047403 BFGS: 115 09:34:02 -261.880460 0.046613 BFGS: 116 09:34:03 -261.885898 0.051257 BFGS: 117 09:34:04 -261.890523 0.050103 BFGS: 118 09:34:04 -261.896244 0.043073 BFGS: 119 09:34:04 -261.900121 0.035578 BFGS: 120 09:34:05 -261.903229 0.031551 BFGS: 121 09:34:05 -261.905764 0.031708 BFGS: 122 09:34:05 -261.907808 0.031002 BFGS: 123 09:34:06 -261.909176 0.029245 BFGS: 124 09:34:06 -261.911195 0.030878 BFGS: 125 09:34:07 -261.913860 0.031981 BFGS: 126 09:34:08 -261.915689 0.031686 BFGS: 127 09:34:08 -261.917205 0.030800 BFGS: 128 09:34:09 -261.918479 0.029552 BFGS: 129 09:34:10 -261.919529 0.028046 BFGS: 130 09:34:10 -261.920388 0.026260 BFGS: 131 09:34:11 -261.921147 0.024080 BFGS: 132 09:34:11 -261.922033 0.024970 BFGS: 133 09:34:12 -261.923435 0.025836 BFGS: 134 09:34:12 -261.926293 0.026183 BFGS: 135 09:34:13 -261.929564 0.029316 BFGS: 136 09:34:13 -261.931382 0.031666 BFGS: 137 09:34:14 -261.932930 0.030102 BFGS: 138 09:34:14 -261.934526 0.029272 BFGS: 139 09:34:15 -261.936178 0.029889 BFGS: 140 09:34:15 -261.938144 0.029107 BFGS: 141 09:34:16 -261.939963 0.027780 BFGS: 142 09:34:16 -261.941297 0.026584 BFGS: 143 09:34:17 -261.942471 0.026558 BFGS: 144 09:34:18 -261.943571 0.025807 BFGS: 145 09:34:18 -261.944648 0.027147 BFGS: 146 09:34:19 -261.945750 0.028615 BFGS: 147 09:34:19 -261.946930 0.030065 BFGS: 148 09:34:20 -261.948257 0.031468 BFGS: 149 09:34:20 -261.949841 0.032763 BFGS: 150 09:34:20 -261.951899 0.035393 BFGS: 151 09:34:21 -261.954397 0.038123 BFGS: 152 09:34:21 -261.956988 0.042586 BFGS: 153 09:34:21 -261.959908 0.042567 BFGS: 154 09:34:22 -261.962780 0.038859 BFGS: 155 09:34:22 -261.966024 0.035527 BFGS: 156 09:34:22 -261.969270 0.039145 BFGS: 157 09:34:23 -261.971900 0.043092 BFGS: 158 09:34:24 -261.973534 0.041419 BFGS: 159 09:34:24 -261.975012 0.038176 BFGS: 160 09:34:25 -261.976479 0.034065 BFGS: 161 09:34:25 -261.977971 0.029621 BFGS: 162 09:34:26 -261.979530 0.028460 BFGS: 163 09:34:26 -261.981195 0.027989 BFGS: 164 09:34:27 -261.983021 0.028447 BFGS: 165 09:34:27 -261.985061 0.029505 BFGS: 166 09:34:27 -261.986804 0.029932 BFGS: 167 09:34:28 -261.988432 0.029562 BFGS: 168 09:34:28 -261.990080 0.029793 BFGS: 169 09:34:28 -261.991273 0.032881 BFGS: 170 09:34:29 -261.992609 0.033060 BFGS: 171 09:34:29 -261.994225 0.030549 BFGS: 172 09:34:29 -261.995471 0.031045 BFGS: 173 09:34:30 -261.996676 0.032678 BFGS: 174 09:34:30 -261.997991 0.033114 BFGS: 175 09:34:30 -261.999573 0.031958 BFGS: 176 09:34:31 -262.001200 0.028443 BFGS: 177 09:34:31 -262.003035 0.027983 BFGS: 178 09:34:32 -262.004858 0.027852 BFGS: 179 09:34:32 -262.006425 0.027672 BFGS: 180 09:34:32 -262.008194 0.027261 BFGS: 181 09:34:33 -262.009510 0.028324 BFGS: 182 09:34:33 -262.011209 0.028267 BFGS: 183 09:34:33 -262.012190 0.032024 BFGS: 184 09:34:34 -262.013045 0.030490 BFGS: 185 09:34:34 -262.013943 0.023639 BFGS: 186 09:34:34 -262.014893 0.021610 BFGS: 187 09:34:35 -262.016052 0.023820 BFGS: 188 09:34:35 -262.017408 0.025395 BFGS: 189 09:34:35 -262.018355 0.024110 BFGS: 190 09:34:36 -262.019299 0.020458 BFGS: 191 09:34:36 -262.020006 0.022195 BFGS: 192 09:34:37 -262.020749 0.020875 BFGS: 193 09:34:37 -262.021285 0.018098 BFGS: 194 09:34:37 -262.021723 0.016985 BFGS: 195 09:34:38 -262.022118 0.017392 BFGS: 196 09:34:38 -262.022491 0.016570 BFGS: 197 09:34:38 -262.022813 0.014383 BFGS: 198 09:34:39 -262.023106 0.011765 BFGS: 199 09:34:39 -262.023470 0.010754 BFGS: 200 09:34:40 -262.023864 0.010712 BFGS: 201 09:34:40 -262.024176 0.012485 BFGS: 202 09:34:41 -262.024385 0.011901 BFGS: 203 09:34:41 -262.024568 0.012363 BFGS: 204 09:34:41 -262.024760 0.012465 BFGS: 205 09:34:42 -262.024920 0.012112 BFGS: 206 09:34:42 -262.025026 0.011608 BFGS: 207 09:34:42 -262.025105 0.011237 BFGS: 208 09:34:43 -262.025187 0.011056 BFGS: 209 09:34:43 -262.025267 0.011152 BFGS: 210 09:34:43 -262.025328 0.011451 BFGS: 211 09:34:44 -262.025378 0.011764 BFGS: 212 09:34:44 -262.025435 0.012013 BFGS: 213 09:34:44 -262.025504 0.012103 BFGS: 214 09:34:45 -262.025572 0.011970 BFGS: 215 09:34:45 -262.025636 0.011717 BFGS: 216 09:34:45 -262.025706 0.011473 BFGS: 217 09:34:45 -262.025792 0.011338 BFGS: 218 09:34:46 -262.025884 0.011414 BFGS: 219 09:34:46 -262.025967 0.011663 BFGS: 220 09:34:46 -262.026042 0.011918 BFGS: 221 09:34:46 -262.026129 0.012055 BFGS: 222 09:34:47 -262.026243 0.011928 BFGS: 223 09:34:47 -262.026376 0.011431 BFGS: 224 09:34:47 -262.026512 0.010686 BFGS: 225 09:34:48 -262.026655 0.009910 BFGS: 226 09:34:48 -262.026825 0.009219 BFGS: 227 09:34:48 -262.027029 0.009510 BFGS: 228 09:34:48 -262.027253 0.009917 BFGS: 229 09:34:49 -262.027486 0.010246 BFGS: 230 09:34:49 -262.027740 0.011874 BFGS: 231 09:34:49 -262.028019 0.010436 BFGS: 232 09:34:49 -262.028295 0.010338 BFGS: 233 09:34:50 -262.028537 0.012089 BFGS: 234 09:34:50 -262.028749 0.010517 BFGS: 235 09:34:50 -262.028952 0.008868 BFGS: 236 09:34:50 -262.029140 0.009317 BFGS: 237 09:34:50 -262.029303 0.009377 BFGS: 238 09:34:51 -262.029453 0.008705 BFGS: 239 09:34:51 -262.029619 0.008964 BFGS: 240 09:34:51 -262.029806 0.009737 BFGS: 241 09:34:52 -262.029989 0.008986 BFGS: 242 09:34:52 -262.030138 0.007620 BFGS: 243 09:34:52 -262.030250 0.007456 BFGS: 244 09:34:53 -262.030337 0.008067 BFGS: 245 09:34:53 -262.030415 0.008551 BFGS: 246 09:34:54 -262.030497 0.008784 BFGS: 247 09:34:54 -262.030598 0.008590 BFGS: 248 09:34:55 -262.030715 0.007754 BFGS: 249 09:34:55 -262.030827 0.007357 BFGS: 250 09:34:56 -262.030922 0.009147 BFGS: 251 09:34:56 -262.031010 0.009238 BFGS: 252 09:34:57 -262.031103 0.006997 BFGS: 253 09:34:57 -262.031190 0.005827 BFGS: 254 09:34:58 -262.031257 0.005758 BFGS: 255 09:34:58 -262.031309 0.005280 BFGS: 256 09:34:59 -262.031365 0.005618 BFGS: 257 09:34:59 -262.031425 0.005132 BFGS: 258 09:35:00 -262.031474 0.004203 BFGS: 259 09:35:00 -262.031503 0.004274 BFGS: 260 09:35:00 -262.031522 0.004395 BFGS: 261 09:35:01 -262.031537 0.004446 BFGS: 262 09:35:01 -262.031548 0.004412 BFGS: 263 09:35:01 -262.031555 0.004332 BFGS: 264 09:35:02 -262.031562 0.004242 BFGS: 265 09:35:02 -262.031570 0.004157 BFGS: 266 09:35:02 -262.031577 0.004105 BFGS: 267 09:35:03 -262.031585 0.004094 BFGS: 268 09:35:03 -262.031593 0.004094 BFGS: 269 09:35:04 -262.031604 0.004069 BFGS: 270 09:35:04 -262.031619 0.003980 BFGS: 271 09:35:04 -262.031636 0.003818 BFGS: 272 09:35:05 -262.031650 0.003638 BFGS: 273 09:35:05 -262.031663 0.003787 BFGS: 274 09:35:05 -262.031680 0.003950 BFGS: 275 09:35:06 -262.031699 0.003950 BFGS: 276 09:35:06 -262.031718 0.003761 BFGS: 277 09:35:06 -262.031738 0.004550 BFGS: 278 09:35:06 -262.031763 0.005009 BFGS: 279 09:35:07 -262.031799 0.004843 BFGS: 280 09:35:07 -262.031842 0.004401 BFGS: 281 09:35:07 -262.031880 0.004588 BFGS: 282 09:35:07 -262.031908 0.003564 BFGS: 283 09:35:07 -262.031934 0.003546 BFGS: 284 09:35:08 -262.031964 0.003244 BFGS: 285 09:35:09 -262.031991 0.003356 BFGS: 286 09:35:09 -262.032011 0.003714 BFGS: 287 09:35:09 -262.032026 0.003586 BFGS: 288 09:35:10 -262.032044 0.003632 BFGS: 289 09:35:10 -262.032064 0.003611 BFGS: 290 09:35:11 -262.032084 0.003526 BFGS: 291 09:35:11 -262.032103 0.003659 BFGS: 292 09:35:11 -262.032120 0.003325 BFGS: 293 09:35:11 -262.032135 0.003284 BFGS: 294 09:35:12 -262.032144 0.003294 BFGS: 295 09:35:12 -262.032151 0.003313 BFGS: 296 09:35:12 -262.032158 0.003312 BFGS: 297 09:35:13 -262.032170 0.003259 BFGS: 298 09:35:13 -262.032186 0.003127 BFGS: 299 09:35:13 -262.032203 0.003631 BFGS: 300 09:35:14 -262.032219 0.003676 BFGS: 301 09:35:14 -262.032236 0.003112 BFGS: 302 09:35:15 -262.032257 0.003275 BFGS: 303 09:35:15 -262.032286 0.004046 BFGS: 304 09:35:15 -262.032320 0.004818 BFGS: 305 09:35:16 -262.032358 0.005493 BFGS: 306 09:35:16 -262.032399 0.005142 BFGS: 307 09:35:16 -262.032437 0.004127 BFGS: 308 09:35:17 -262.032464 0.003108 BFGS: 309 09:35:17 -262.032480 0.002554 BFGS: 310 09:35:18 -262.032490 0.001751 BFGS: 311 09:35:18 -262.032497 0.001094 BFGS: 312 09:35:19 -262.032501 0.001029 BFGS: 313 09:35:19 -262.032503 0.000983 BFGS: 314 09:35:20 -262.032504 0.000990 BFGS: 315 09:35:20 -262.032505 0.000986 BFGS: 316 09:35:20 -262.032507 0.000968 BFGS: 317 09:35:21 -262.032508 0.000942 BFGS: 318 09:35:21 -262.032508 0.000920 BFGS: 319 09:35:21 -262.032509 0.000909 BFGS: 320 09:35:22 -262.032510 0.000922 BFGS: 321 09:35:22 -262.032510 0.000918 BFGS: 322 09:35:22 -262.032510 0.000907 BFGS: 323 09:35:22 -262.032510 0.000896 BFGS: 324 09:35:23 -262.032511 0.000885 BFGS: 325 09:35:23 -262.032511 0.000875 BFGS: 326 09:35:23 -262.032511 0.000870 BFGS: 327 09:35:24 -262.032512 0.000869 BFGS: 328 09:35:24 -262.032512 0.000867 BFGS: 329 09:35:25 -262.032512 0.000858 BFGS: 330 09:35:25 -262.032513 0.000842 BFGS: 331 09:35:25 -262.032513 0.000825 BFGS: 332 09:35:26 -262.032513 0.000810 BFGS: 333 09:35:26 -262.032514 0.000797 BFGS: 334 09:35:27 -262.032514 0.000789 BFGS: 335 09:35:27 -262.032515 0.000841 BFGS: 336 09:35:28 -262.032516 0.001032 BFGS: 337 09:35:28 -262.032518 0.001055 BFGS: 338 09:35:28 -262.032519 0.000949 BFGS: 339 09:35:29 -262.032522 0.000931 BFGS: 340 09:35:29 -262.032524 0.001071 BFGS: 341 09:35:30 -262.032526 0.001087 BFGS: 342 09:35:30 -262.032528 0.000978 BFGS: 343 09:35:30 -262.032531 0.000921 BFGS: 344 09:35:31 -262.032533 0.000911 BFGS: 345 09:35:32 -262.032536 0.001169 BFGS: 346 09:35:33 -262.032538 0.001153 BFGS: 347 09:35:33 -262.032540 0.000915 BFGS: 348 09:35:33 -262.032542 0.000904 BFGS: 349 09:35:34 -262.032544 0.000902 BFGS: 350 09:35:34 -262.032545 0.000897 BFGS: 351 09:35:34 -262.032546 0.000738 BFGS: 352 09:35:35 -262.032547 0.000694 BFGS: 353 09:35:35 -262.032548 0.000584 BFGS: 354 09:35:35 -262.032549 0.000489 BFGS: 355 09:35:36 -262.032549 0.000391 BFGS: 356 09:35:36 -262.032549 0.000459 BFGS: 357 09:35:36 -262.032550 0.000407 BFGS: 358 09:35:37 -262.032550 0.000290 BFGS: 359 09:35:37 -262.032550 0.000252 BFGS: 360 09:35:37 -262.032550 0.000171 BFGS: 361 09:35:38 -262.032550 0.000147 BFGS: 362 09:35:38 -262.032550 0.000128 BFGS: 363 09:35:38 -262.032550 0.000154 BFGS: 364 09:35:39 -262.032550 0.000163 BFGS: 365 09:35:39 -262.032550 0.000119 BFGS: 366 09:35:39 -262.032550 0.000071 BFGS: 367 09:35:39 -262.032550 0.000049 BFGS: 368 09:35:40 -262.032550 0.000047 BFGS: 369 09:35:40 -262.032550 0.000045 BFGS: 370 09:35:40 -262.032550 0.000044 BFGS: 371 09:35:41 -262.032550 0.000056 BFGS: 372 09:35:41 -262.032550 0.000046 BFGS: 373 09:35:41 -262.032550 0.000034 BFGS: 374 09:35:42 -262.032550 0.000024 BFGS: 375 09:35:42 -262.032550 0.000017 BFGS: 376 09:35:42 -262.032550 0.000013 BFGS: 377 09:35:43 -262.032550 0.000011 BFGS: 378 09:35:43 -262.032550 0.000008 BFGS: 379 09:35:43 -262.032550 0.000007 BFGS: 380 09:35:44 -262.032550 0.000004 BFGS: 381 09:35:44 -262.032550 0.000003 BFGS: 382 09:35:44 -262.032550 0.000003 BFGS: 383 09:35:45 -262.032550 0.000002 BFGS: 384 09:35:45 -262.032550 0.000001 BFGS: 385 09:35:45 -262.032550 0.000001 BFGS: 386 09:35:45 -262.032550 0.000001 BFGS: 387 09:35:45 -262.032550 0.000001 BFGS: 388 09:35:46 -262.032550 0.000000 BFGS: 389 09:35:46 -262.032550 0.000000 BFGS: 390 09:35:46 -262.032550 0.000000 BFGS: 391 09:35:46 -262.032550 0.000000 BFGS: 392 09:35:47 -262.032550 0.000000 BFGS: 393 09:35:47 -262.032550 0.000000 BFGS: 394 09:35:47 -262.032550 0.000000 BFGS: 395 09:35:47 -262.032550 0.000000 BFGS: 396 09:35:47 -262.032550 0.000000 BFGS: 397 09:35:48 -262.032550 0.000000 BFGS: 398 09:35:48 -262.032550 0.000000 BFGS: 399 09:35:48 -262.032550 0.000000 BFGS: 400 09:35:48 -262.032550 0.000000 BFGS: 401 09:35:48 -262.032550 0.000000 BFGS: 402 09:35:49 -262.032550 0.000000 BFGS: 403 09:35:49 -262.032550 0.000000 BFGS: 404 09:35:49 -262.032550 0.000000 BFGS: 405 09:35:49 -262.032550 0.000000 BFGS: 406 09:35:49 -262.032550 0.000000 BFGS: 407 09:35:50 -262.032550 0.000000 BFGS: 408 09:35:50 -262.032550 0.000000 BFGS: 409 09:35:50 -262.032550 0.000000 BFGS: 410 09:35:50 -262.032550 0.000000 BFGS: 411 09:35:50 -262.032550 0.000000 BFGS: 412 09:35:51 -262.032550 0.000000 BFGS: 413 09:35:51 -262.032550 0.000000 BFGS: 414 09:35:51 -262.032550 0.000000 BFGS: 415 09:35:51 -262.032550 0.000000 BFGS: 416 09:35:51 -262.032550 0.000000 BFGS: 417 09:35:52 -262.032550 0.000000 BFGS: 418 09:35:52 -262.032550 0.000000 BFGS: 419 09:35:52 -262.032550 0.000000 BFGS: 420 09:35:52 -262.032550 0.000000 BFGS: 421 09:35:52 -262.032550 0.000000 Minimization converged after 421 steps. Maximum force component: 9.22245461852819e-09 eV/Angstrom Maximum stress component: 2.366064418012436e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 2.34959117e-18] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.34959117e-18] [9.12316857e-01 4.88454693e-33 5.92365176e-01] [8.76831432e-02 4.50881255e-33 4.07634824e-01] [4.12316857e-01 5.00000000e-01 5.92365176e-01] [5.87683143e-01 5.00000000e-01 4.07634824e-01] [2.40729015e-01 3.19374223e-33 3.65268645e-01] [7.59270985e-01 1.50293752e-33 6.34731355e-01] [7.40729015e-01 5.00000000e-01 3.65268645e-01] [2.59270985e-01 5.00000000e-01 6.34731355e-01] [6.53040714e-01 3.75734379e-33 7.02781215e-01] [3.46959286e-01 2.25440628e-33 2.97218785e-01] [1.53040714e-01 5.00000000e-01 7.02781215e-01] [8.46959286e-01 5.00000000e-01 2.97218785e-01] [1.83061702e-01 1.12720314e-32 8.37757257e-01] [8.16938298e-01 3.28767582e-33 1.62242743e-01] [6.83061702e-01 5.00000000e-01 8.37757257e-01] [3.16938298e-01 5.00000000e-01 1.62242743e-01] [4.16039087e-01 4.88454693e-33 6.98711475e-01] [5.83960913e-01 3.75734379e-34 3.01288525e-01] [9.16039087e-01 5.00000000e-01 6.98711475e-01] [8.39609131e-02 5.00000000e-01 3.01288525e-01] [8.58255859e-01 2.34833987e-33 6.88792321e-02] [1.41744141e-01 1.35264377e-32 9.31120768e-01] [3.58255859e-01 5.00000000e-01 6.88792321e-02] [6.41744141e-01 5.00000000e-01 9.31120768e-01] [9.22865039e-01 2.63014066e-33 4.70904123e-01] [7.71349608e-02 7.51468759e-33 5.29095877e-01] [4.22865039e-01 5.00000000e-01 4.70904123e-01] [5.77134961e-01 5.00000000e-01 5.29095877e-01] [1.34508297e-01 2.53549663e-01 2.95742640e-01] [8.65491703e-01 2.53549663e-01 7.04257360e-01] [6.34508297e-01 7.53549663e-01 2.95742640e-01] [3.65491703e-01 7.53549663e-01 7.04257360e-01] [8.65491703e-01 7.46450337e-01 7.04257360e-01] [1.34508297e-01 7.46450337e-01 2.95742640e-01] [3.65491703e-01 2.46450337e-01 7.04257360e-01] [6.34508297e-01 2.46450337e-01 2.95742640e-01] [5.66413967e-01 7.96459480e-01 8.69289462e-01] [4.33586033e-01 7.96459480e-01 1.30710538e-01] [6.64139674e-02 2.96459480e-01 8.69289462e-01] [9.33586033e-01 2.96459480e-01 1.30710538e-01] [4.33586033e-01 2.03540520e-01 1.30710538e-01] [5.66413967e-01 2.03540520e-01 8.69289462e-01] [9.33586033e-01 7.03540520e-01 1.30710538e-01] [6.64139674e-02 7.03540520e-01 8.69289462e-01] [3.36789482e-01 2.04972700e-01 5.12405608e-01] [6.63210518e-01 2.04972700e-01 4.87594392e-01] [8.36789482e-01 7.04972700e-01 5.12405608e-01] [1.63210518e-01 7.04972700e-01 4.87594392e-01] [6.63210518e-01 7.95027300e-01 4.87594392e-01] [3.36789482e-01 7.95027300e-01 5.12405608e-01] [1.63210518e-01 2.95027300e-01 4.87594392e-01] [8.36789482e-01 2.95027300e-01 5.12405608e-01] [7.58529215e-01 2.07144713e-01 9.19774669e-01] [2.41470785e-01 2.07144713e-01 8.02253309e-02] [2.58529215e-01 7.07144713e-01 9.19774669e-01] [7.41470785e-01 7.07144713e-01 8.02253309e-02] [2.41470785e-01 7.92855287e-01 8.02253309e-02] [7.58529215e-01 7.92855287e-01 9.19774669e-01] [7.41470785e-01 2.92855287e-01 8.02253309e-02] [2.58529215e-01 2.92855287e-01 9.19774669e-01] [4.86702467e-01 2.01297082e-01 5.44412545e-01] [5.13297533e-01 2.01297082e-01 4.55587455e-01] [9.86702467e-01 7.01297082e-01 5.44412545e-01] [1.32975327e-02 7.01297082e-01 4.55587455e-01] [5.13297533e-01 7.98702918e-01 4.55587455e-01] [4.86702467e-01 7.98702918e-01 5.44412545e-01] [1.32975327e-02 2.98702918e-01 4.55587455e-01] [9.86702467e-01 2.98702918e-01 5.44412545e-01] [3.43880624e-01 2.62828429e-01 3.45785211e-01] [6.56119376e-01 2.62828429e-01 6.54214789e-01] [8.43880624e-01 7.62828429e-01 3.45785211e-01] [1.56119376e-01 7.62828429e-01 6.54214789e-01] [6.56119376e-01 7.37171571e-01 6.54214789e-01] [3.43880624e-01 7.37171571e-01 3.45785211e-01] [1.56119376e-01 2.37171571e-01 6.54214789e-01] [8.43880624e-01 2.37171571e-01 3.45785211e-01] [6.66489612e-01 2.87400099e-01 7.54664200e-01] [3.33510388e-01 2.87400099e-01 2.45335800e-01] [1.66489612e-01 7.87400099e-01 7.54664200e-01] [8.33510388e-01 7.87400099e-01 2.45335800e-01] [3.33510388e-01 7.12599901e-01 2.45335800e-01] [6.66489612e-01 7.12599901e-01 7.54664200e-01] [8.33510388e-01 2.12599901e-01 2.45335800e-01] [1.66489612e-01 2.12599901e-01 7.54664200e-01] [2.91076931e-01 2.90061805e-01 3.83996614e-01] [7.08923069e-01 2.90061805e-01 6.16003386e-01] [7.91076931e-01 7.90061805e-01 3.83996614e-01] [2.08923069e-01 7.90061805e-01 6.16003386e-01] [7.08923069e-01 7.09938195e-01 6.16003386e-01] [2.91076931e-01 7.09938195e-01 3.83996614e-01] [2.08923069e-01 2.09938195e-01 6.16003386e-01] [7.91076931e-01 2.09938195e-01 3.83996614e-01] [4.23371212e-01 2.98003550e-01 6.72832359e-01] [5.76628788e-01 2.98003550e-01 3.27167641e-01] [9.23371212e-01 7.98003550e-01 6.72832359e-01] [7.66287884e-02 7.98003550e-01 3.27167641e-01] [5.76628788e-01 7.01996450e-01 3.27167641e-01] [4.23371212e-01 7.01996450e-01 6.72832359e-01] [7.66287884e-02 2.01996450e-01 3.27167641e-01] [9.23371212e-01 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6.86148404e-01 3.76415397e-01] [4.29712758e-01 6.86148404e-01 6.23584603e-01] [7.02872425e-02 1.86148404e-01 3.76415397e-01] [9.29712758e-01 1.86148404e-01 6.23584603e-01] [2.51078578e-01 1.87120793e-01 3.89958516e-01] [7.48921422e-01 1.87120793e-01 6.10041484e-01] [7.51078578e-01 6.87120793e-01 3.89958516e-01] [2.48921422e-01 6.87120793e-01 6.10041484e-01] [7.48921422e-01 8.12879207e-01 6.10041484e-01] [2.51078578e-01 8.12879207e-01 3.89958516e-01] [2.48921422e-01 3.12879207e-01 6.10041484e-01] [7.51078578e-01 3.12879207e-01 3.89958516e-01] [6.16686455e-01 1.87165429e-01 6.65227803e-01] [3.83313545e-01 1.87165429e-01 3.34772197e-01] [1.16686455e-01 6.87165429e-01 6.65227803e-01] [8.83313545e-01 6.87165429e-01 3.34772197e-01] [3.83313545e-01 8.12834571e-01 3.34772197e-01] [6.16686455e-01 8.12834571e-01 6.65227803e-01] [8.83313545e-01 3.12834571e-01 3.34772197e-01] [1.16686455e-01 3.12834571e-01 6.65227803e-01] [6.63987455e-01 3.12340371e-01 8.07010457e-01] [3.36012545e-01 3.12340371e-01 1.92989543e-01] [1.63987455e-01 8.12340371e-01 8.07010457e-01] [8.36012545e-01 8.12340371e-01 1.92989543e-01] [3.36012545e-01 6.87659629e-01 1.92989543e-01] [6.63987455e-01 6.87659629e-01 8.07010457e-01] [8.36012545e-01 1.87659629e-01 1.92989543e-01] [1.63987455e-01 1.87659629e-01 8.07010457e-01] [4.42280842e-01 8.13466594e-01 7.35510493e-01] [5.57719158e-01 8.13466594e-01 2.64489507e-01] [9.42280842e-01 3.13466594e-01 7.35510493e-01] [5.77191582e-02 3.13466594e-01 2.64489507e-01] [5.57719158e-01 1.86533406e-01 2.64489507e-01] [4.42280842e-01 1.86533406e-01 7.35510493e-01] [5.77191582e-02 6.86533406e-01 2.64489507e-01] [9.42280842e-01 6.86533406e-01 7.35510493e-01] [8.26053854e-01 1.86872314e-01 3.04015924e-02] [1.73946146e-01 1.86872314e-01 9.69598408e-01] [3.26053854e-01 6.86872314e-01 3.04015924e-02] [6.73946146e-01 6.86872314e-01 9.69598408e-01] [1.73946146e-01 8.13127686e-01 9.69598408e-01] [8.26053854e-01 8.13127686e-01 3.04015924e-02] [6.73946146e-01 3.13127686e-01 9.69598408e-01] [3.26053854e-01 3.13127686e-01 3.04015924e-02]] cellpar = Cell([[29.909724673125766, 4.5165560894548855e-18, 0.2829200299312656], [1.343099223798354e-18, 8.201240235563528, 1.5839447058126244e-17], [-26.41687115414726, 1.8443686783116353e-17, 11.563057686233558]]) forces = [[-4.71892250e-29 -7.12586905e-48 -4.46369102e-31] [ 1.86916075e-29 -1.61740945e-30 1.05044062e-30] [-2.75019694e-29 6.46963780e-30 1.48712373e-30] [-4.71892250e-29 -1.29392756e-29 -4.46369102e-31] [-4.79410389e-09 -4.20296967e-27 -1.87737820e-09] [ 4.79410389e-09 4.20296967e-27 1.87737820e-09] [-4.79410389e-09 -4.20296967e-27 -1.87737820e-09] [ 4.79410389e-09 4.20296967e-27 1.87737820e-09] [-6.51779096e-09 2.51350523e-27 1.78022617e-09] [ 6.51779096e-09 -2.51350523e-27 -1.78022617e-09] [-6.51779096e-09 2.51350523e-27 1.78022617e-09] [ 6.51779096e-09 -2.51350523e-27 -1.78022617e-09] [ 8.08680496e-09 1.74788414e-27 3.53863901e-10] [-8.08680496e-09 -1.74788414e-27 -3.53863901e-10] [ 8.08680496e-09 1.74788414e-27 3.53863901e-10] [-8.08680496e-09 -1.74788414e-27 -3.53863901e-10] [-6.31855290e-09 7.70961838e-27 4.50250047e-09] [ 6.31855290e-09 -7.70961838e-27 -4.50250047e-09] [-6.31855290e-09 7.70961838e-27 4.50250047e-09] [ 6.31855290e-09 -7.70961838e-27 -4.50250047e-09] [-4.53291751e-09 1.69102892e-26 9.22245462e-09] [ 4.53291751e-09 -1.69102892e-26 -9.22245462e-09] [-4.53291751e-09 1.69103903e-26 9.22245462e-09] [ 4.53291751e-09 -1.69103903e-26 -9.22245462e-09] [-2.58473987e-09 3.92419840e-27 2.24753825e-09] [ 2.58473987e-09 -3.92419840e-27 -2.24753825e-09] [-2.58473987e-09 3.92419840e-27 2.24753825e-09] [ 2.58473987e-09 -3.92419840e-27 -2.24753825e-09] [ 5.39636835e-09 7.51853738e-28 1.78529342e-11] [-5.39636835e-09 -7.51853738e-28 -1.78529342e-11] [ 5.39636835e-09 7.51853738e-28 1.78529342e-11] [-5.39636835e-09 -7.51853738e-28 -1.78529342e-11] [ 2.43888330e-09 -3.39671966e-11 -7.17212367e-10] [-2.43888330e-09 -3.39671966e-11 7.17212367e-10] [ 2.43888330e-09 -3.39671966e-11 -7.17212367e-10] [-2.43888330e-09 -3.39671966e-11 7.17212367e-10] [-2.43888330e-09 3.39671966e-11 7.17212367e-10] [ 2.43888330e-09 3.39671966e-11 -7.17212367e-10] [-2.43888330e-09 3.39671966e-11 7.17212367e-10] [ 2.43888330e-09 3.39671966e-11 -7.17212367e-10] [ 1.51704972e-09 1.03533199e-09 -1.16533226e-09] [-1.51704972e-09 1.03533199e-09 1.16533226e-09] [ 1.51704972e-09 1.03533199e-09 -1.16533226e-09] [-1.51704972e-09 1.03533199e-09 1.16533226e-09] [-1.51704972e-09 -1.03533199e-09 1.16533226e-09] [ 1.51704972e-09 -1.03533199e-09 -1.16533226e-09] [-1.51704972e-09 -1.03533199e-09 1.16533226e-09] [ 1.51704972e-09 -1.03533199e-09 -1.16533226e-09] [ 4.24101728e-09 8.41886281e-10 -2.40189726e-10] [-4.24101728e-09 8.41886281e-10 2.40189726e-10] [ 4.24101728e-09 8.41886281e-10 -2.40189726e-10] [-4.24101728e-09 8.41886281e-10 2.40189726e-10] [-4.24101728e-09 -8.41886281e-10 2.40189726e-10] [ 4.24101728e-09 -8.41886281e-10 -2.40189726e-10] [-4.24101728e-09 -8.41886281e-10 2.40189726e-10] [ 4.24101728e-09 -8.41886281e-10 -2.40189726e-10] [ 4.75995381e-09 1.73653787e-09 -9.22255076e-10] [-4.75995381e-09 1.73653787e-09 9.22255076e-10] [ 4.75995381e-09 1.73653787e-09 -9.22255076e-10] [-4.75995381e-09 1.73653787e-09 9.22255076e-10] [-4.75995381e-09 -1.73653787e-09 9.22255076e-10] [ 4.75995381e-09 -1.73653787e-09 -9.22255076e-10] [-4.75995381e-09 -1.73653787e-09 9.22255076e-10] [ 4.75995381e-09 -1.73653787e-09 -9.22255076e-10] [-2.33007197e-09 -2.33538240e-09 6.08080824e-10] [ 2.33007197e-09 -2.33538240e-09 -6.08080824e-10] [-2.33007197e-09 -2.33538240e-09 6.08080824e-10] [ 2.33007197e-09 -2.33538240e-09 -6.08080824e-10] [ 2.33007197e-09 2.33538240e-09 -6.08080824e-10] [-2.33007197e-09 2.33538240e-09 6.08080824e-10] [ 2.33007197e-09 2.33538240e-09 -6.08080824e-10] [-2.33007197e-09 2.33538240e-09 6.08080824e-10] [ 9.33047373e-10 -1.67540151e-09 4.43779208e-10] [-9.33047373e-10 -1.67540151e-09 -4.43779208e-10] [ 9.33047373e-10 -1.67540151e-09 4.43779208e-10] [-9.33047373e-10 -1.67540151e-09 -4.43779208e-10] [-9.33047373e-10 1.67540151e-09 -4.43779208e-10] [ 9.33047373e-10 1.67540151e-09 4.43779208e-10] [-9.33047373e-10 1.67540151e-09 -4.43779208e-10] [ 9.33047373e-10 1.67540151e-09 4.43779208e-10] [-4.99272442e-10 4.10315063e-10 -3.37383564e-09] [ 4.99272442e-10 4.10315063e-10 3.37383564e-09] [-4.99272442e-10 4.10315063e-10 -3.37383564e-09] [ 4.99272442e-10 4.10315063e-10 3.37383564e-09] [ 4.99272442e-10 -4.10315063e-10 3.37383564e-09] [-4.99272442e-10 -4.10315063e-10 -3.37383564e-09] [ 4.99272442e-10 -4.10315063e-10 3.37383564e-09] [-4.99272442e-10 -4.10315063e-10 -3.37383564e-09] [-1.73419208e-09 1.27047485e-09 -7.42572476e-10] [ 1.73419208e-09 1.27047485e-09 7.42572476e-10] [-1.73419208e-09 1.27047485e-09 -7.42572476e-10] [ 1.73419208e-09 1.27047485e-09 7.42572476e-10] [ 1.73419208e-09 -1.27047485e-09 7.42572476e-10] [-1.73419208e-09 -1.27047485e-09 -7.42572476e-10] [ 1.73419208e-09 -1.27047485e-09 7.42572476e-10] [-1.73419208e-09 -1.27047485e-09 -7.42572476e-10] [ 5.09688896e-10 4.77766760e-09 -9.03575221e-11] [-5.09688896e-10 4.77766760e-09 9.03575221e-11] [ 5.09688896e-10 4.77766760e-09 -9.03575221e-11] [-5.09688896e-10 4.77766760e-09 9.03575221e-11] [-5.09688896e-10 -4.77766760e-09 9.03575221e-11] [ 5.09688896e-10 -4.77766760e-09 -9.03575221e-11] [-5.09688896e-10 -4.77766760e-09 9.03575221e-11] [ 5.09688896e-10 -4.77766760e-09 -9.03575221e-11] [ 3.59468417e-09 2.39079219e-10 -2.68217691e-09] [-3.59468417e-09 2.39079219e-10 2.68217691e-09] [ 3.59468417e-09 2.39079219e-10 -2.68217691e-09] [-3.59468417e-09 2.39079219e-10 2.68217691e-09] [-3.59468417e-09 -2.39079219e-10 2.68217691e-09] [ 3.59468417e-09 -2.39079219e-10 -2.68217691e-09] [-3.59468417e-09 -2.39079219e-10 2.68217691e-09] [ 3.59468417e-09 -2.39079219e-10 -2.68217691e-09] [-9.30256622e-10 -4.15897118e-10 -2.37892927e-09] [ 9.30256622e-10 -4.15897118e-10 2.37892927e-09] [-9.30256622e-10 -4.15897118e-10 -2.37892927e-09] [ 9.30256622e-10 -4.15897118e-10 2.37892927e-09] [ 9.30256622e-10 4.15897118e-10 2.37892927e-09] [-9.30256622e-10 4.15897118e-10 -2.37892927e-09] [ 9.30256622e-10 4.15897118e-10 2.37892927e-09] [-9.30256622e-10 4.15897118e-10 -2.37892927e-09] [ 2.72122123e-09 3.10944825e-10 4.91847431e-10] [-2.72122123e-09 3.10944825e-10 -4.91847431e-10] [ 2.72122123e-09 3.10944825e-10 4.91847431e-10] [-2.72122123e-09 3.10944825e-10 -4.91847431e-10] [-2.72122123e-09 -3.10944825e-10 -4.91847431e-10] [ 2.72122123e-09 -3.10944825e-10 4.91847431e-10] [-2.72122123e-09 -3.10944825e-10 -4.91847431e-10] [ 2.72122123e-09 -3.10944825e-10 4.91847431e-10] [-2.06161423e-09 2.48506653e-09 -3.91559911e-10] [ 2.06161423e-09 2.48506653e-09 3.91559911e-10] [-2.06161423e-09 2.48506653e-09 -3.91559911e-10] [ 2.06161423e-09 2.48506653e-09 3.91559911e-10] [ 2.06161423e-09 -2.48506653e-09 3.91559911e-10] [-2.06161423e-09 -2.48506653e-09 -3.91559911e-10] [ 2.06161423e-09 -2.48506653e-09 3.91559911e-10] [-2.06161423e-09 -2.48506653e-09 -3.91559911e-10] [ 1.58021987e-09 -3.89773361e-09 -8.27041198e-10] [-1.58021987e-09 -3.89773361e-09 8.27041198e-10] [ 1.58021987e-09 -3.89773361e-09 -8.27041198e-10] [-1.58021987e-09 -3.89773361e-09 8.27041198e-10] [-1.58021987e-09 3.89773361e-09 8.27041198e-10] [ 1.58021987e-09 3.89773361e-09 -8.27041198e-10] [-1.58021987e-09 3.89773361e-09 8.27041198e-10] [ 1.58021987e-09 3.89773361e-09 -8.27041198e-10] [-2.78264448e-09 -3.57615164e-10 2.62199335e-09] [ 2.78264448e-09 -3.57615164e-10 -2.62199335e-09] [-2.78264448e-09 -3.57615164e-10 2.62199335e-09] [ 2.78264448e-09 -3.57615164e-10 -2.62199335e-09] [ 2.78264448e-09 3.57615164e-10 -2.62199335e-09] [-2.78264448e-09 3.57615164e-10 2.62199335e-09] [ 2.78264448e-09 3.57615164e-10 -2.62199335e-09] [-2.78264448e-09 3.57615164e-10 2.62199335e-09] [-2.36467380e-09 -6.37061702e-09 -1.01183263e-12] [ 2.36467380e-09 -6.37061702e-09 1.01183263e-12] [-2.36467380e-09 -6.37061702e-09 -1.01183263e-12] [ 2.36467380e-09 -6.37061702e-09 1.01183263e-12] [ 2.36467380e-09 6.37061702e-09 1.01183263e-12] [-2.36467380e-09 6.37061702e-09 -1.01183263e-12] [ 2.36467380e-09 6.37061702e-09 1.01183263e-12] [-2.36467380e-09 6.37061702e-09 -1.01183263e-12] [ 3.02259478e-09 2.37997681e-09 6.19766045e-09] [-3.02259478e-09 2.37997681e-09 -6.19766045e-09] [ 3.02259478e-09 2.37997681e-09 6.19766045e-09] [-3.02259478e-09 2.37997681e-09 -6.19766045e-09] [-3.02259478e-09 -2.37997681e-09 -6.19766045e-09] [ 3.02259478e-09 -2.37997681e-09 6.19766045e-09] [-3.02259478e-09 -2.37997681e-09 -6.19766045e-09] [ 3.02259478e-09 -2.37997681e-09 6.19766045e-09]] stress = [-2.36606442e-11 -2.62161590e-12 6.02493476e-12 -6.90550234e-31 4.64566755e-12 3.92897235e-30] energy per atom = -1.559717561509846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0