element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 16:04:47 -315.826089 1.060332 BFGS: 1 16:04:47 -316.119907 0.822479 BFGS: 2 16:04:47 -316.635360 0.465468 BFGS: 3 16:04:48 -316.760682 1.025396 BFGS: 4 16:04:48 -314.357900 17.168506 BFGS: 5 16:04:48 -316.812753 1.132619 BFGS: 6 16:04:48 -316.844471 1.190005 BFGS: 7 16:04:48 -316.980151 0.415987 BFGS: 8 16:04:48 -317.012864 0.357033 BFGS: 9 16:04:48 -317.100101 0.307590 BFGS: 10 16:04:48 -317.150846 0.659379 BFGS: 11 16:04:48 -317.179891 0.201975 BFGS: 12 16:04:48 -317.199329 0.212370 BFGS: 13 16:04:48 -317.213336 0.314873 BFGS: 14 16:04:48 -317.223915 0.326779 BFGS: 15 16:04:49 -317.244840 0.217629 BFGS: 16 16:04:49 -317.260679 0.186045 BFGS: 17 16:04:49 -317.276235 0.304567 BFGS: 18 16:04:49 -317.295379 0.466056 BFGS: 19 16:04:50 -317.316367 0.537282 BFGS: 20 16:04:50 -317.338703 0.592042 BFGS: 21 16:04:50 -317.361816 0.623264 BFGS: 22 16:04:51 -317.385495 0.639794 BFGS: 23 16:04:51 -317.409565 0.668498 BFGS: 24 16:04:52 -317.432373 0.703345 BFGS: 25 16:04:52 -317.455539 0.681001 BFGS: 26 16:04:53 -317.478180 0.782414 BFGS: 27 16:04:53 -317.501184 0.612010 BFGS: 28 16:04:53 -317.522400 0.875472 BFGS: 29 16:04:54 -317.542463 0.804861 BFGS: 30 16:04:54 -317.562625 0.843017 BFGS: 31 16:04:54 -317.579602 0.843609 BFGS: 32 16:04:54 -317.597637 0.808555 BFGS: 33 16:04:54 -317.614551 0.829602 BFGS: 34 16:04:55 -317.630409 0.797955 BFGS: 35 16:04:55 -317.644228 0.827485 BFGS: 36 16:04:56 -317.656790 0.761454 BFGS: 37 16:04:56 -317.667157 0.823656 BFGS: 38 16:04:57 -317.677127 0.651458 BFGS: 39 16:04:57 -317.685091 0.843839 BFGS: 40 16:04:57 -317.695118 0.450934 BFGS: 41 16:04:58 -317.706417 0.645006 BFGS: 42 16:04:58 -317.723653 0.484383 BFGS: 43 16:04:58 -317.740470 0.637120 BFGS: 44 16:04:59 -317.763030 0.553931 BFGS: 45 16:04:59 -317.787430 0.591482 BFGS: 46 16:04:59 -317.814213 0.515501 BFGS: 47 16:05:00 -317.840047 0.506018 BFGS: 48 16:05:00 -317.865030 0.433403 BFGS: 49 16:05:00 -317.887268 0.406227 BFGS: 50 16:05:01 -317.907208 0.333099 BFGS: 51 16:05:01 -317.923931 0.300713 BFGS: 52 16:05:01 -317.938060 0.223155 BFGS: 53 16:05:02 -317.949043 0.193910 BFGS: 54 16:05:02 -317.957548 0.098650 BFGS: 55 16:05:02 -317.963021 0.091699 BFGS: 56 16:05:02 -317.966151 0.107944 BFGS: 57 16:05:02 -317.966255 0.076294 BFGS: 58 16:05:03 -317.965978 0.207877 BFGS: 59 16:05:03 -317.965289 0.191457 BFGS: 60 16:05:03 -317.963708 0.106103 BFGS: 61 16:05:04 -317.963579 0.042802 BFGS: 62 16:05:04 -317.965045 0.118294 BFGS: 63 16:05:04 -317.968678 0.217204 BFGS: 64 16:05:04 -317.973841 0.186896 BFGS: 65 16:05:05 -317.976994 0.067863 BFGS: 66 16:05:05 -317.977904 0.029014 BFGS: 67 16:05:06 -317.978115 0.049657 BFGS: 68 16:05:06 -317.977804 0.061149 BFGS: 69 16:05:06 -317.977381 0.041080 BFGS: 70 16:05:07 -317.977205 0.014442 BFGS: 71 16:05:07 -317.977261 0.011828 BFGS: 72 16:05:08 -317.977475 0.020338 BFGS: 73 16:05:08 -317.977696 0.015865 BFGS: 74 16:05:08 -317.977807 0.006201 BFGS: 75 16:05:09 -317.977805 0.006093 BFGS: 76 16:05:09 -317.977732 0.007586 BFGS: 77 16:05:09 -317.977641 0.008203 BFGS: 78 16:05:10 -317.977559 0.006293 BFGS: 79 16:05:10 -317.977530 0.005956 BFGS: 80 16:05:10 -317.977613 0.005705 BFGS: 81 16:05:11 -317.977770 0.005487 BFGS: 82 16:05:11 -317.977878 0.005329 BFGS: 83 16:05:12 -317.977931 0.005161 BFGS: 84 16:05:12 -317.977984 0.004821 BFGS: 85 16:05:12 -317.978038 0.006545 BFGS: 86 16:05:13 -317.978091 0.009005 BFGS: 87 16:05:13 -317.978133 0.008914 BFGS: 88 16:05:14 -317.978167 0.005426 BFGS: 89 16:05:14 -317.978213 0.005344 BFGS: 90 16:05:14 -317.978276 0.005738 BFGS: 91 16:05:15 -317.978356 0.005752 BFGS: 92 16:05:15 -317.978436 0.005483 BFGS: 93 16:05:16 -317.978495 0.005065 BFGS: 94 16:05:16 -317.978532 0.004539 BFGS: 95 16:05:17 -317.978557 0.005856 BFGS: 96 16:05:17 -317.978572 0.008877 BFGS: 97 16:05:17 -317.978595 0.010209 BFGS: 98 16:05:18 -317.978649 0.007248 BFGS: 99 16:05:18 -317.978717 0.003348 BFGS: 100 16:05:18 -317.978770 0.001970 BFGS: 101 16:05:19 -317.978813 0.002008 BFGS: 102 16:05:19 -317.978854 0.002133 BFGS: 103 16:05:20 -317.978890 0.002648 BFGS: 104 16:05:20 -317.978929 0.003244 BFGS: 105 16:05:20 -317.978974 0.004367 BFGS: 106 16:05:21 -317.979025 0.006331 BFGS: 107 16:05:21 -317.979066 0.007557 BFGS: 108 16:05:21 -317.979070 0.005896 BFGS: 109 16:05:21 -317.979046 0.004260 BFGS: 110 16:05:22 -317.979032 0.004042 BFGS: 111 16:05:22 -317.979027 0.003774 BFGS: 112 16:05:22 -317.979027 0.005385 BFGS: 113 16:05:23 -317.979042 0.013262 BFGS: 114 16:05:23 -317.979103 0.029257 BFGS: 115 16:05:23 -317.979330 0.078543 BFGS: 116 16:05:23 -317.979666 0.167643 BFGS: 117 16:05:24 -317.979965 0.278734 BFGS: 118 16:05:24 -317.980237 0.397432 BFGS: 119 16:05:24 -317.980498 0.516504 BFGS: 120 16:05:25 -317.980779 0.630122 BFGS: 121 16:05:25 -317.981115 0.735563 BFGS: 122 16:05:25 -317.981534 0.832522 BFGS: 123 16:05:26 -317.982051 0.921286 BFGS: 124 16:05:26 -317.982680 1.002169 BFGS: 125 16:05:26 -317.983428 1.075494 BFGS: 126 16:05:26 -317.984301 1.141538 BFGS: 127 16:05:26 -317.985305 1.200588 BFGS: 128 16:05:27 -317.986445 1.252641 BFGS: 129 16:05:27 -317.987722 1.298855 BFGS: 130 16:05:27 -317.989142 1.337281 BFGS: 131 16:05:28 -317.990701 1.373403 BFGS: 132 16:05:28 -317.992420 1.393153 BFGS: 133 16:05:28 -317.994231 1.439662 BFGS: 134 16:05:28 -317.996320 1.382635 BFGS: 135 16:05:29 -317.998192 1.478931 BFGS: 136 16:05:29 -318.000412 1.471704 BFGS: 137 16:05:29 -318.002741 1.492633 BFGS: 138 16:05:30 -318.005282 1.493997 BFGS: 139 16:05:30 -318.007979 1.496632 BFGS: 140 16:05:30 -318.010866 1.489681 BFGS: 141 16:05:31 -318.013909 1.481199 BFGS: 142 16:05:31 -318.017132 1.465149 BFGS: 143 16:05:31 -318.020500 1.448295 BFGS: 144 16:05:32 -318.024040 1.423475 BFGS: 145 16:05:32 -318.027699 1.401327 BFGS: 146 16:05:32 -318.031540 1.366105 BFGS: 147 16:05:33 -318.035417 1.346629 BFGS: 148 16:05:33 -318.039594 1.286013 BFGS: 149 16:05:34 -318.043457 1.307623 BFGS: 150 16:05:34 -318.048157 1.167149 BFGS: 151 16:05:34 -318.051923 1.227657 BFGS: 152 16:05:34 -318.056381 1.159919 BFGS: 153 16:05:35 -318.060590 1.149868 BFGS: 154 16:05:35 -318.065029 1.106378 BFGS: 155 16:05:35 -318.069383 1.079806 BFGS: 156 16:05:36 -318.073852 1.036770 BFGS: 157 16:05:36 -318.078219 1.005055 BFGS: 158 16:05:36 -318.082664 0.958086 BFGS: 159 16:05:37 -318.086932 0.927199 BFGS: 160 16:05:37 -318.091309 0.870906 BFGS: 161 16:05:37 -318.095331 0.853583 BFGS: 162 16:05:38 -318.099688 0.765570 BFGS: 163 16:05:38 -318.103196 0.802482 BFGS: 164 16:05:38 -318.107570 0.656155 BFGS: 165 16:05:39 -318.110767 0.712374 BFGS: 166 16:05:39 -318.114454 0.632468 BFGS: 167 16:05:39 -318.117659 0.630889 BFGS: 168 16:05:39 -318.120865 0.577578 BFGS: 169 16:05:40 -318.123825 0.558262 BFGS: 170 16:05:40 -318.126629 0.506107 BFGS: 171 16:05:40 -318.129246 0.483105 BFGS: 172 16:05:40 -318.131627 0.423010 BFGS: 173 16:05:40 -318.133841 0.408145 BFGS: 174 16:05:41 -318.135787 0.324480 BFGS: 175 16:05:41 -318.137498 0.345442 BFGS: 176 16:05:41 -318.139120 0.205999 BFGS: 177 16:05:41 -318.140116 0.273563 BFGS: 178 16:05:42 -318.141509 0.145639 BFGS: 179 16:05:42 -318.141831 0.162763 BFGS: 180 16:05:42 -318.142834 0.077080 BFGS: 181 16:05:42 -318.142668 0.011900 BFGS: 182 16:05:42 -318.142917 0.008596 BFGS: 183 16:05:43 -318.143156 0.018273 BFGS: 184 16:05:43 -318.143158 0.016449 BFGS: 185 16:05:43 -318.143306 0.004541 BFGS: 186 16:05:43 -318.143286 0.005414 BFGS: 187 16:05:43 -318.143320 0.001003 BFGS: 188 16:05:44 -318.143338 0.001034 BFGS: 189 16:05:44 -318.143336 0.000601 BFGS: 190 16:05:45 -318.143327 0.000043 BFGS: 191 16:05:45 -318.143323 0.000103 BFGS: 192 16:05:45 -318.143321 0.000047 BFGS: 193 16:05:45 -318.143322 0.000055 BFGS: 194 16:05:46 -318.143323 0.000090 BFGS: 195 16:05:46 -318.143324 0.000047 BFGS: 196 16:05:46 -318.143325 0.000011 BFGS: 197 16:05:47 -318.143325 0.000002 BFGS: 198 16:05:47 -318.143325 0.000003 BFGS: 199 16:05:47 -318.143325 0.000001 BFGS: 200 16:05:47 -318.143325 0.000000 BFGS: 201 16:05:48 -318.143325 0.000000 BFGS: 202 16:05:48 -318.143325 0.000000 BFGS: 203 16:05:48 -318.143325 0.000000 BFGS: 204 16:05:49 -318.143325 0.000000 BFGS: 205 16:05:49 -318.143325 0.000000 BFGS: 206 16:05:49 -318.143325 0.000000 BFGS: 207 16:05:50 -318.143325 0.000000 BFGS: 208 16:05:50 -318.143325 0.000000 BFGS: 209 16:05:50 -318.143325 0.000000 Minimization converged after 209 steps. Maximum force component: 4.7800873966990665e-09 eV/Angstrom Maximum stress component: 2.931083840023128e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.26598755e-01 3.19624677e-01 0.00000000e+00] [6.73401245e-01 6.80375323e-01 2.91170027e-34] [1.73401245e-01 8.19624677e-01 0.00000000e+00] [8.26598755e-01 1.80375323e-01 4.19040226e-34] [1.44649354e-01 1.19997739e-01 5.00000000e-01] [8.55350646e-01 8.80002261e-01 5.00000000e-01] [3.55350646e-01 6.19997739e-01 5.00000000e-01] [6.44649354e-01 3.80002261e-01 5.00000000e-01] [6.52368311e-01 8.23570379e-01 2.70090386e-01] [3.47631689e-01 1.76429621e-01 2.70090386e-01] [8.47631689e-01 3.23570379e-01 7.29909614e-01] [1.52368311e-01 6.76429621e-01 7.29909614e-01] [3.47631689e-01 1.76429621e-01 7.29909614e-01] [6.52368311e-01 8.23570379e-01 7.29909614e-01] [1.52368311e-01 6.76429621e-01 2.70090386e-01] [8.47631689e-01 3.23570379e-01 2.70090386e-01] [9.41273660e-01 8.54889964e-01 1.97632215e-01] [5.87263397e-02 1.45110036e-01 1.97632215e-01] [5.58726340e-01 3.54889964e-01 8.02367785e-01] [4.41273660e-01 6.45110036e-01 8.02367785e-01] [5.87263397e-02 1.45110036e-01 8.02367785e-01] [9.41273660e-01 8.54889964e-01 8.02367785e-01] [4.41273660e-01 6.45110036e-01 1.97632215e-01] [5.58726340e-01 3.54889964e-01 1.97632215e-01] [7.12385609e-01 5.64187945e-01 2.83610820e-01] [2.87614391e-01 4.35812055e-01 2.83610820e-01] [7.87614391e-01 6.41879448e-02 7.16389180e-01] [2.12385609e-01 9.35812055e-01 7.16389180e-01] [2.87614391e-01 4.35812055e-01 7.16389180e-01] [7.12385609e-01 5.64187945e-01 7.16389180e-01] [2.12385609e-01 9.35812055e-01 2.83610820e-01] [7.87614391e-01 6.41879448e-02 2.83610820e-01] [8.05860818e-01 9.05387013e-01 3.14198844e-01] [1.94139182e-01 9.46129868e-02 3.14198844e-01] [6.94139182e-01 4.05387013e-01 6.85801156e-01] [3.05860818e-01 5.94612987e-01 6.85801156e-01] [1.94139182e-01 9.46129868e-02 6.85801156e-01] [8.05860818e-01 9.05387013e-01 6.85801156e-01] [3.05860818e-01 5.94612987e-01 3.14198844e-01] [6.94139182e-01 4.05387013e-01 3.14198844e-01] [6.20215636e-01 6.79574073e-01 1.87479890e-01] [3.79784364e-01 3.20425927e-01 1.87479890e-01] [8.79784364e-01 1.79574073e-01 8.12520110e-01] [1.20215636e-01 8.20425927e-01 8.12520110e-01] [3.79784364e-01 3.20425927e-01 8.12520110e-01] [6.20215636e-01 6.79574073e-01 8.12520110e-01] [1.20215636e-01 8.20425927e-01 1.87479890e-01] [8.79784364e-01 1.79574073e-01 1.87479890e-01]] cellpar = Cell([[8.68972421626103, -2.9614620713535877e-36, 0.0], [-7.180966875368886e-35, 9.919209793969044, 0.0], [0.0, 0.0, 8.171527785266134]]) forces = [[ 2.91350058e-09 -6.31488329e-10 0.00000000e+00] [-2.91350058e-09 6.31488329e-10 0.00000000e+00] [-2.91350058e-09 -6.31488329e-10 0.00000000e+00] [ 2.91350058e-09 6.31488329e-10 0.00000000e+00] [ 4.16839375e-09 -2.59623803e-09 0.00000000e+00] [-4.16839375e-09 2.59623803e-09 0.00000000e+00] [-4.16839375e-09 -2.59623803e-09 0.00000000e+00] [ 4.16839375e-09 2.59623803e-09 0.00000000e+00] [ 2.63590025e-09 -9.46586961e-10 -1.07178202e-09] [-2.63590025e-09 9.46586961e-10 -1.07178202e-09] [-2.63590025e-09 -9.46586961e-10 1.07178202e-09] [ 2.63590025e-09 9.46586961e-10 1.07178202e-09] [-2.63590025e-09 9.46586961e-10 1.07178202e-09] [ 2.63590025e-09 -9.46586961e-10 1.07178202e-09] [ 2.63590025e-09 9.46586961e-10 -1.07178202e-09] [-2.63590025e-09 -9.46586961e-10 -1.07178202e-09] [ 1.80938831e-10 1.34392925e-09 4.78008740e-09] [-1.80938831e-10 -1.34392925e-09 4.78008740e-09] [-1.80938831e-10 1.34392925e-09 -4.78008740e-09] [ 1.80938831e-10 -1.34392925e-09 -4.78008740e-09] [-1.80938831e-10 -1.34392925e-09 -4.78008740e-09] [ 1.80938831e-10 1.34392925e-09 -4.78008740e-09] [ 1.80938831e-10 -1.34392925e-09 4.78008740e-09] [-1.80938831e-10 1.34392925e-09 4.78008740e-09] [-4.37866470e-09 -6.00636793e-10 -2.34370395e-09] [ 4.37866470e-09 6.00636793e-10 -2.34370395e-09] [ 4.37866470e-09 -6.00636793e-10 2.34370395e-09] [-4.37866470e-09 6.00636793e-10 2.34370395e-09] [ 4.37866470e-09 6.00636793e-10 2.34370395e-09] [-4.37866470e-09 -6.00636793e-10 2.34370395e-09] [-4.37866470e-09 6.00636793e-10 -2.34370395e-09] [ 4.37866470e-09 -6.00636793e-10 -2.34370395e-09] [ 1.68597132e-09 -2.94051194e-09 -7.24292780e-10] [-1.68597132e-09 2.94051194e-09 -7.24292780e-10] [-1.68597132e-09 -2.94051194e-09 7.24292780e-10] [ 1.68597132e-09 2.94051194e-09 7.24292780e-10] [-1.68597132e-09 2.94051194e-09 7.24292780e-10] [ 1.68597132e-09 -2.94051194e-09 7.24292780e-10] [ 1.68597132e-09 2.94051194e-09 -7.24292780e-10] [-1.68597132e-09 -2.94051194e-09 -7.24292780e-10] [ 1.92630625e-09 5.33448283e-10 2.74946359e-09] [-1.92630625e-09 -5.33448283e-10 2.74946359e-09] [-1.92630625e-09 5.33448283e-10 -2.74946359e-09] [ 1.92630625e-09 -5.33448283e-10 -2.74946359e-09] [-1.92630625e-09 -5.33448283e-10 -2.74946359e-09] [ 1.92630625e-09 5.33448283e-10 -2.74946359e-09] [ 1.92630625e-09 -5.33448283e-10 2.74946359e-09] [-1.92630625e-09 5.33448283e-10 2.74946359e-09]] stress = [2.93108384e-10 2.67123022e-10 2.29098001e-10 0.00000000e+00 0.00000000e+00 2.34291930e-30] energy per atom = -6.531972833729089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0