element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 15:40:30 -355.518303 0.656009 BFGS: 1 15:40:30 -355.788492 0.571084 BFGS: 2 15:40:31 -356.305105 0.329397 BFGS: 3 15:40:31 -356.341217 0.336739 BFGS: 4 15:40:31 -356.574423 0.502120 BFGS: 5 15:40:32 -356.773648 0.659626 BFGS: 6 15:40:32 -356.877784 0.821418 BFGS: 7 15:40:33 -356.920956 0.963522 BFGS: 8 15:40:33 -357.035295 0.418689 BFGS: 9 15:40:34 -357.169890 0.800994 BFGS: 10 15:40:34 -357.290169 0.727411 BFGS: 11 15:40:35 -357.371568 0.883539 BFGS: 12 15:40:35 -357.437670 0.465663 BFGS: 13 15:40:36 -357.470404 0.514811 BFGS: 14 15:40:36 -357.508228 0.420060 BFGS: 15 15:40:37 -357.560894 0.358070 BFGS: 16 15:40:37 -357.614620 0.324410 BFGS: 17 15:40:38 -357.665193 0.301220 BFGS: 18 15:40:39 -357.712578 0.247581 BFGS: 19 15:40:39 -357.750021 0.215924 BFGS: 20 15:40:40 -357.780025 0.178601 BFGS: 21 15:40:41 -357.797838 0.165408 BFGS: 22 15:40:42 -357.800897 0.162442 BFGS: 23 15:40:43 -357.803678 0.186794 BFGS: 24 15:40:43 -357.805843 0.214159 BFGS: 25 15:40:44 -357.808288 0.190111 BFGS: 26 15:40:45 -357.822019 0.180274 BFGS: 27 15:40:46 -357.832998 0.229442 BFGS: 28 15:40:46 -357.845476 0.270361 BFGS: 29 15:40:47 -357.858557 0.295885 BFGS: 30 15:40:48 -357.872032 0.319766 BFGS: 31 15:40:48 -357.884281 0.368061 BFGS: 32 15:40:49 -357.896439 0.439618 BFGS: 33 15:40:50 -357.913322 0.405676 BFGS: 34 15:40:50 -357.927808 0.405230 BFGS: 35 15:40:51 -357.942248 0.409574 BFGS: 36 15:40:52 -357.956757 0.416080 BFGS: 37 15:40:52 -357.971359 0.423480 BFGS: 38 15:40:53 -357.986049 0.431283 BFGS: 39 15:40:53 -358.000816 0.439277 BFGS: 40 15:40:54 -358.015642 0.447376 BFGS: 41 15:40:55 -358.030509 0.455537 BFGS: 42 15:40:55 -358.045406 0.463728 BFGS: 43 15:40:56 -358.060326 0.471917 BFGS: 44 15:40:57 -358.075262 0.480078 BFGS: 45 15:40:58 -358.090212 0.488195 BFGS: 46 15:40:58 -358.105173 0.496256 BFGS: 47 15:40:59 -358.120143 0.504256 BFGS: 48 15:41:00 -358.135118 0.512187 BFGS: 49 15:41:01 -358.150097 0.520046 BFGS: 50 15:41:01 -358.165076 0.527828 BFGS: 51 15:41:02 -358.180053 0.535531 BFGS: 52 15:41:03 -358.195024 0.543150 BFGS: 53 15:41:03 -358.209988 0.550684 BFGS: 54 15:41:04 -358.224941 0.558128 BFGS: 55 15:41:05 -358.239881 0.565482 BFGS: 56 15:41:05 -358.254803 0.572742 BFGS: 57 15:41:06 -358.269704 0.579905 BFGS: 58 15:41:06 -358.284582 0.586971 BFGS: 59 15:41:07 -358.299434 0.593935 BFGS: 60 15:41:08 -358.314255 0.600796 BFGS: 61 15:41:08 -358.329042 0.607548 BFGS: 62 15:41:09 -358.343793 0.614187 BFGS: 63 15:41:10 -358.358501 0.620709 BFGS: 64 15:41:11 -358.373165 0.627109 BFGS: 65 15:41:12 -358.387779 0.633382 BFGS: 66 15:41:12 -358.402340 0.639524 BFGS: 67 15:41:13 -358.416844 0.645529 BFGS: 68 15:41:14 -358.431286 0.651393 BFGS: 69 15:41:14 -358.445727 0.657100 BFGS: 70 15:41:14 -358.460008 0.664471 BFGS: 71 15:41:15 -358.474271 0.667368 BFGS: 72 15:41:15 -358.488455 0.675227 BFGS: 73 15:41:15 -358.502571 0.677576 BFGS: 74 15:41:16 -358.516595 0.685653 BFGS: 75 15:41:16 -358.530540 0.686836 BFGS: 76 15:41:17 -358.544377 0.695620 BFGS: 77 15:41:18 -358.558129 0.694844 BFGS: 78 15:41:18 -358.571756 0.705321 BFGS: 79 15:41:19 -358.585300 0.701278 BFGS: 80 15:41:19 -358.598696 0.715080 BFGS: 81 15:41:20 -358.612016 0.705956 BFGS: 82 15:41:20 -358.625159 0.724695 BFGS: 83 15:41:21 -358.638241 0.709998 BFGS: 84 15:41:22 -358.651116 0.732028 BFGS: 85 15:41:22 -358.663939 0.715878 BFGS: 86 15:41:22 -358.676547 0.735527 BFGS: 87 15:41:23 -358.689092 0.722740 BFGS: 88 15:41:23 -358.701436 0.737262 BFGS: 89 15:41:24 -358.713700 0.728227 BFGS: 90 15:41:24 -358.725778 0.738568 BFGS: 91 15:41:25 -358.737763 0.731761 BFGS: 92 15:41:25 -358.749575 0.739415 BFGS: 93 15:41:26 -358.761288 0.733489 BFGS: 94 15:41:26 -358.772836 0.739539 BFGS: 95 15:41:26 -358.784289 0.733541 BFGS: 96 15:41:26 -358.795584 0.738763 BFGS: 97 15:41:27 -358.806792 0.731927 BFGS: 98 15:41:27 -358.817848 0.737016 BFGS: 99 15:41:28 -358.828834 0.728535 BFGS: 100 15:41:28 -358.839673 0.734339 BFGS: 101 15:41:29 -358.850466 0.723130 BFGS: 102 15:41:29 -358.861113 0.730888 BFGS: 103 15:41:29 -358.871750 0.727877 BFGS: 104 15:41:30 -358.882235 0.731364 BFGS: 105 15:41:30 -358.892759 0.734576 BFGS: 106 15:41:31 -358.903115 0.737406 BFGS: 107 15:41:31 -358.913570 0.739955 BFGS: 108 15:41:31 -358.923846 0.742058 BFGS: 109 15:41:32 -358.934269 0.743864 BFGS: 110 15:41:32 -358.944539 0.745165 BFGS: 111 15:41:33 -358.954978 0.746128 BFGS: 112 15:41:33 -358.965329 0.746535 BFGS: 113 15:41:33 -358.975857 0.746538 BFGS: 114 15:41:34 -358.986372 0.745938 BFGS: 115 15:41:34 -358.997079 0.744859 BFGS: 116 15:41:35 -359.007840 0.743120 BFGS: 117 15:41:35 -359.018820 0.740826 BFGS: 118 15:41:36 -359.029912 0.737800 BFGS: 119 15:41:36 -359.041262 0.734138 BFGS: 120 15:41:37 -359.052776 0.729657 BFGS: 121 15:41:37 -359.064593 0.724453 BFGS: 122 15:41:38 -359.076622 0.718320 BFGS: 123 15:41:38 -359.089008 0.711371 BFGS: 124 15:41:38 -359.101649 0.703352 BFGS: 125 15:41:39 -359.114709 0.694415 BFGS: 126 15:41:39 -359.128057 0.684224 BFGS: 127 15:41:39 -359.141893 0.673002 BFGS: 128 15:41:39 -359.156043 0.660276 BFGS: 129 15:41:40 -359.170759 0.646397 BFGS: 130 15:41:40 -359.185801 0.630667 BFGS: 131 15:41:40 -359.201492 0.613626 BFGS: 132 15:41:40 -359.217526 0.594266 BFGS: 133 15:41:40 -359.234288 0.573301 BFGS: 134 15:41:40 -359.251454 0.549385 BFGS: 135 15:41:40 -359.269423 0.523250 BFGS: 136 15:41:40 -359.287921 0.493186 BFGS: 137 15:41:40 -359.307325 0.459671 BFGS: 138 15:41:40 -359.327453 0.420274 BFGS: 139 15:41:41 -359.348694 0.374613 BFGS: 140 15:41:41 -359.371023 0.317518 BFGS: 141 15:41:41 -359.395088 0.243601 BFGS: 142 15:41:41 -359.420818 0.117054 BFGS: 143 15:41:41 -359.434092 0.359204 BFGS: 144 15:41:41 -359.442850 0.149893 BFGS: 145 15:41:41 -359.449407 0.098960 BFGS: 146 15:41:41 -359.456191 0.153481 BFGS: 147 15:41:41 -359.462006 0.160698 BFGS: 148 15:41:42 -359.467703 0.159483 BFGS: 149 15:41:42 -359.472870 0.142952 BFGS: 150 15:41:42 -359.477554 0.118869 BFGS: 151 15:41:42 -359.481658 0.090560 BFGS: 152 15:41:42 -359.485187 0.083669 BFGS: 153 15:41:42 -359.488200 0.076020 BFGS: 154 15:41:42 -359.490119 0.071081 BFGS: 155 15:41:42 -359.492172 0.067040 BFGS: 156 15:41:42 -359.497199 0.102697 BFGS: 157 15:41:42 -359.504366 0.162485 BFGS: 158 15:41:42 -359.509489 0.178853 BFGS: 159 15:41:42 -359.512300 0.161414 BFGS: 160 15:41:42 -359.514573 0.137115 BFGS: 161 15:41:43 -359.516095 0.107635 BFGS: 162 15:41:43 -359.517759 0.089742 BFGS: 163 15:41:43 -359.519342 0.076871 BFGS: 164 15:41:43 -359.520920 0.065724 BFGS: 165 15:41:43 -359.522516 0.064654 BFGS: 166 15:41:43 -359.524162 0.063329 BFGS: 167 15:41:43 -359.525882 0.061094 BFGS: 168 15:41:43 -359.527692 0.057731 BFGS: 169 15:41:43 -359.529600 0.052884 BFGS: 170 15:41:43 -359.531585 0.045887 BFGS: 171 15:41:43 -359.533436 0.047140 BFGS: 172 15:41:43 -359.534796 0.044170 BFGS: 173 15:41:43 -359.535941 0.030700 BFGS: 174 15:41:44 -359.537264 0.021630 BFGS: 175 15:41:44 -359.538766 0.018607 BFGS: 176 15:41:44 -359.540341 0.018302 BFGS: 177 15:41:44 -359.540950 0.011387 BFGS: 178 15:41:44 -359.541115 0.010401 BFGS: 179 15:41:44 -359.541336 0.009011 BFGS: 180 15:41:44 -359.541502 0.011645 BFGS: 181 15:41:44 -359.541641 0.015495 BFGS: 182 15:41:44 -359.541757 0.015542 BFGS: 183 15:41:44 -359.541911 0.011729 BFGS: 184 15:41:44 -359.542114 0.006921 BFGS: 185 15:41:45 -359.542305 0.009495 BFGS: 186 15:41:45 -359.542385 0.008232 BFGS: 187 15:41:46 -359.542390 0.003924 BFGS: 188 15:41:46 -359.542388 0.001488 BFGS: 189 15:41:47 -359.542390 0.000267 BFGS: 190 15:41:47 -359.542392 0.000115 BFGS: 191 15:41:47 -359.542393 0.000053 BFGS: 192 15:41:48 -359.542393 0.000010 BFGS: 193 15:41:48 -359.542393 0.000001 BFGS: 194 15:41:49 -359.542393 0.000001 BFGS: 195 15:41:49 -359.542393 0.000000 BFGS: 196 15:41:50 -359.542393 0.000000 BFGS: 197 15:41:50 -359.542393 0.000000 Minimization converged after 197 steps. Maximum force component: 6.1211075920138535e-09 eV/Angstrom Maximum stress component: 5.956957861786819e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37162708 0.95528483 0.39753776] [0.04471517 0.41634226 0.39753776] [0.58365774 0.62837292 0.39753776] [0.03829375 0.28861816 0.73087109] [0.71138184 0.74967559 0.73087109] [0.25032441 0.96170625 0.73087109] [0.70496042 0.6219515 0.06420442] [0.3780485 0.08300892 0.06420442] [0.91699108 0.29503958 0.06420442] [0.62837292 0.04471517 0.60246224] [0.95528483 0.58365774 0.60246224] [0.41634226 0.37162708 0.60246224] [0.29503958 0.3780485 0.93579558] [0.6219515 0.91699108 0.93579558] [0.08300892 0.70496042 0.93579558] [0.96170625 0.71138184 0.26912891] [0.28861816 0.25032441 0.26912891] [0.74967559 0.03829375 0.26912891] [0.58765352 0.1175134 0.24119199] [0.8824866 0.47014012 0.24119199] [0.52985988 0.41234648 0.24119199] [0.25432018 0.45084673 0.57452532] [0.54915327 0.80347345 0.57452532] [0.19652655 0.74567982 0.57452532] [0.92098685 0.78418007 0.90785866] [0.21581993 0.13680678 0.90785866] [0.86319322 0.07901315 0.90785866] [0.41234648 0.8824866 0.75880801] [0.1175134 0.52985988 0.75880801] [0.47014012 0.58765352 0.75880801] [0.07901315 0.21581993 0.09214134] [0.78418007 0.86319322 0.09214134] [0.13680678 0.92098685 0.09214134] [0.74567982 0.54915327 0.42547468] [0.45084673 0.19652655 0.42547468] [0.80347345 0.25432018 0.42547468] [0.44657421 0.08814901 0.28038222] [0.91185099 0.3584252 0.28038222] [0.6415748 0.55342579 0.28038222] [0.11324088 0.42148234 0.61371556] [0.57851766 0.69175854 0.61371556] [0.30824146 0.88675912 0.61371556] [0.77990754 0.75481567 0.94704889] [0.24518433 0.02509187 0.94704889] [0.97490813 0.22009246 0.94704889] [0.55342579 0.91185099 0.71961778] [0.08814901 0.6415748 0.71961778] [0.3584252 0.44657421 0.71961778] [0.22009246 0.24518433 0.05295111] [0.75481567 0.97490813 0.05295111] [0.02509187 0.77990754 0.05295111] [0.88675912 0.57851766 0.38628444] [0.42148234 0.30824146 0.38628444] [0.69175854 0.11324088 0.38628444]] cellpar = Cell([[12.296311105456775, -8.596047219657172e-12, -2.3051287108954943e-17], [-6.148155552720946, 10.648917790166623, -2.0283425994774173e-17], [-1.3618816540743633e-17, 5.543472193029434e-16, 6.397173250514676]]) forces = [[ 3.00931193e-10 -1.63347125e-10 3.37078035e-11] [-9.00283710e-12 3.42287620e-10 3.37078035e-11] [-2.91928356e-10 -1.78940496e-10 3.37078035e-11] [ 3.00931193e-10 -1.63347125e-10 3.37078035e-11] [-9.00283710e-12 3.42287620e-10 3.37078035e-11] [-2.91928356e-10 -1.78940496e-10 3.37078035e-11] [ 3.00931193e-10 -1.63347125e-10 3.37078035e-11] [-9.00283710e-12 3.42287620e-10 3.37078035e-11] [-2.91928356e-10 -1.78940496e-10 3.37078035e-11] [-3.00931193e-10 1.63347125e-10 -3.37078035e-11] [ 9.00283710e-12 -3.42287620e-10 -3.37078035e-11] [ 2.91928356e-10 1.78940496e-10 -3.37078035e-11] [-3.00931193e-10 1.63347125e-10 -3.37078035e-11] [ 9.00283710e-12 -3.42287620e-10 -3.37078035e-11] [ 2.91928356e-10 1.78940496e-10 -3.37078035e-11] [-3.00931193e-10 1.63347125e-10 -3.37078035e-11] [ 9.00283710e-12 -3.42287620e-10 -3.37078035e-11] [ 2.91928356e-10 1.78940496e-10 -3.37078035e-11] [-6.47785730e-10 -8.13173797e-10 2.52808415e-10] [ 1.02812203e-09 -1.54412000e-10 2.52808415e-10] [-3.80336301e-10 9.67585797e-10 2.52808415e-10] [-6.47785730e-10 -8.13173797e-10 2.52808415e-10] [ 1.02812203e-09 -1.54412000e-10 2.52808415e-10] [-3.80336301e-10 9.67585797e-10 2.52808415e-10] [-6.47785730e-10 -8.13173797e-10 2.52808415e-10] [ 1.02812203e-09 -1.54412000e-10 2.52808415e-10] [-3.80336301e-10 9.67585797e-10 2.52808415e-10] [ 6.47785730e-10 8.13173797e-10 -2.52808415e-10] [-1.02812203e-09 1.54412000e-10 -2.52808415e-10] [ 3.80336301e-10 -9.67585797e-10 -2.52808415e-10] [ 6.47785730e-10 8.13173797e-10 -2.52808415e-10] [-1.02812203e-09 1.54412000e-10 -2.52808415e-10] [ 3.80336301e-10 -9.67585797e-10 -2.52808415e-10] [ 6.47785730e-10 8.13173797e-10 -2.52808415e-10] [-1.02812203e-09 1.54412000e-10 -2.52808415e-10] [ 3.80336301e-10 -9.67585797e-10 -2.52808415e-10] [ 3.72044055e-09 4.92004888e-09 1.10282949e-09] [-6.12110759e-09 7.61971591e-10 1.10282949e-09] [ 2.40066704e-09 -5.68202047e-09 1.10282949e-09] [ 3.72044055e-09 4.92004888e-09 1.10282949e-09] [-6.12110759e-09 7.61971591e-10 1.10282949e-09] [ 2.40066704e-09 -5.68202047e-09 1.10282949e-09] [ 3.72044055e-09 4.92004888e-09 1.10282949e-09] [-6.12110759e-09 7.61971591e-10 1.10282949e-09] [ 2.40066704e-09 -5.68202047e-09 1.10282949e-09] [-3.72044055e-09 -4.92004888e-09 -1.10282949e-09] [ 6.12110759e-09 -7.61971591e-10 -1.10282949e-09] [-2.40066704e-09 5.68202047e-09 -1.10282949e-09] [-3.72044055e-09 -4.92004888e-09 -1.10282949e-09] [ 6.12110759e-09 -7.61971591e-10 -1.10282949e-09] [-2.40066704e-09 5.68202047e-09 -1.10282949e-09] [-3.72044055e-09 -4.92004888e-09 -1.10282949e-09] [ 6.12110759e-09 -7.61971591e-10 -1.10282949e-09] [-2.40066704e-09 5.68202047e-09 -1.10282949e-09]] stress = [ 5.95695786e-11 5.95695786e-11 -4.43423293e-11 -6.78920610e-27 -4.74106109e-28 1.36784627e-26] energy per atom = -6.562179358334106 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0