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 15:07:02 -315.826089 1.0603 BFGS: 1 15:07:02 -316.119907 0.8225 BFGS: 2 15:07:02 -316.635360 0.4655 BFGS: 3 15:07:02 -316.760682 1.0254 BFGS: 4 15:07:02 -314.357900 17.1685 BFGS: 5 15:07:03 -316.812753 1.1326 BFGS: 6 15:07:03 -316.844471 1.1900 BFGS: 7 15:07:03 -316.980151 0.4160 BFGS: 8 15:07:04 -317.012864 0.3570 BFGS: 9 15:07:04 -317.100101 0.3076 BFGS: 10 15:07:05 -317.150846 0.6594 BFGS: 11 15:07:05 -317.179891 0.2020 BFGS: 12 15:07:06 -317.199329 0.2124 BFGS: 13 15:07:06 -317.213336 0.3149 BFGS: 14 15:07:06 -317.223915 0.3268 BFGS: 15 15:07:07 -317.244840 0.2176 BFGS: 16 15:07:08 -317.260679 0.1860 BFGS: 17 15:07:08 -317.276235 0.3046 BFGS: 18 15:07:09 -317.295379 0.4661 BFGS: 19 15:07:10 -317.316367 0.5373 BFGS: 20 15:07:10 -317.338703 0.5920 BFGS: 21 15:07:10 -317.361816 0.6233 BFGS: 22 15:07:11 -317.385495 0.6398 BFGS: 23 15:07:12 -317.409565 0.6685 BFGS: 24 15:07:12 -317.432373 0.7033 BFGS: 25 15:07:13 -317.455539 0.6810 BFGS: 26 15:07:13 -317.478180 0.7824 BFGS: 27 15:07:14 -317.501184 0.6120 BFGS: 28 15:07:14 -317.522400 0.8755 BFGS: 29 15:07:15 -317.542463 0.8049 BFGS: 30 15:07:16 -317.562625 0.8430 BFGS: 31 15:07:16 -317.579602 0.8436 BFGS: 32 15:07:16 -317.597637 0.8086 BFGS: 33 15:07:17 -317.614551 0.8296 BFGS: 34 15:07:18 -317.630409 0.7980 BFGS: 35 15:07:18 -317.644228 0.8275 BFGS: 36 15:07:19 -317.656790 0.7615 BFGS: 37 15:07:19 -317.667157 0.8237 BFGS: 38 15:07:19 -317.677127 0.6515 BFGS: 39 15:07:20 -317.685091 0.8438 BFGS: 40 15:07:20 -317.695118 0.4509 BFGS: 41 15:07:21 -317.706417 0.6450 BFGS: 42 15:07:21 -317.723653 0.4844 BFGS: 43 15:07:22 -317.740470 0.6371 BFGS: 44 15:07:22 -317.763030 0.5539 BFGS: 45 15:07:23 -317.787430 0.5915 BFGS: 46 15:07:23 -317.814213 0.5155 BFGS: 47 15:07:23 -317.840047 0.5060 BFGS: 48 15:07:24 -317.865030 0.4334 BFGS: 49 15:07:24 -317.887268 0.4062 BFGS: 50 15:07:25 -317.907208 0.3331 BFGS: 51 15:07:25 -317.923931 0.3007 BFGS: 52 15:07:26 -317.938060 0.2232 BFGS: 53 15:07:26 -317.949043 0.1939 BFGS: 54 15:07:26 -317.957548 0.0986 BFGS: 55 15:07:27 -317.963021 0.0917 BFGS: 56 15:07:27 -317.966151 0.1079 BFGS: 57 15:07:27 -317.966255 0.0763 BFGS: 58 15:07:28 -317.965978 0.2079 BFGS: 59 15:07:28 -317.965289 0.1915 BFGS: 60 15:07:29 -317.963708 0.1061 BFGS: 61 15:07:29 -317.963579 0.0428 BFGS: 62 15:07:29 -317.965045 0.1183 BFGS: 63 15:07:29 -317.968678 0.2172 BFGS: 64 15:07:30 -317.973841 0.1869 BFGS: 65 15:07:30 -317.976994 0.0679 BFGS: 66 15:07:30 -317.977904 0.0290 BFGS: 67 15:07:31 -317.978115 0.0497 BFGS: 68 15:07:31 -317.977804 0.0611 BFGS: 69 15:07:31 -317.977381 0.0411 BFGS: 70 15:07:31 -317.977205 0.0144 BFGS: 71 15:07:31 -317.977261 0.0118 BFGS: 72 15:07:31 -317.977475 0.0203 BFGS: 73 15:07:31 -317.977696 0.0159 BFGS: 74 15:07:31 -317.977807 0.0062 BFGS: 75 15:07:32 -317.977805 0.0061 BFGS: 76 15:07:32 -317.977732 0.0076 BFGS: 77 15:07:32 -317.977641 0.0082 BFGS: 78 15:07:32 -317.977559 0.0063 BFGS: 79 15:07:32 -317.977530 0.0060 BFGS: 80 15:07:32 -317.977613 0.0057 BFGS: 81 15:07:32 -317.977770 0.0055 BFGS: 82 15:07:32 -317.977878 0.0053 BFGS: 83 15:07:33 -317.977931 0.0052 BFGS: 84 15:07:33 -317.977984 0.0048 BFGS: 85 15:07:33 -317.978038 0.0065 BFGS: 86 15:07:33 -317.978091 0.0090 BFGS: 87 15:07:33 -317.978133 0.0089 BFGS: 88 15:07:33 -317.978167 0.0054 BFGS: 89 15:07:33 -317.978213 0.0053 BFGS: 90 15:07:33 -317.978276 0.0057 BFGS: 91 15:07:34 -317.978356 0.0058 BFGS: 92 15:07:34 -317.978436 0.0055 BFGS: 93 15:07:34 -317.978495 0.0051 BFGS: 94 15:07:35 -317.978532 0.0045 BFGS: 95 15:07:35 -317.978557 0.0059 BFGS: 96 15:07:35 -317.978572 0.0089 BFGS: 97 15:07:36 -317.978595 0.0102 BFGS: 98 15:07:36 -317.978649 0.0072 BFGS: 99 15:07:36 -317.978717 0.0033 BFGS: 100 15:07:37 -317.978770 0.0020 BFGS: 101 15:07:37 -317.978813 0.0020 BFGS: 102 15:07:37 -317.978854 0.0021 BFGS: 103 15:07:38 -317.978890 0.0026 BFGS: 104 15:07:38 -317.978929 0.0032 BFGS: 105 15:07:38 -317.978974 0.0044 BFGS: 106 15:07:39 -317.979025 0.0063 BFGS: 107 15:07:39 -317.979066 0.0076 BFGS: 108 15:07:39 -317.979070 0.0059 BFGS: 109 15:07:40 -317.979046 0.0043 BFGS: 110 15:07:40 -317.979032 0.0040 BFGS: 111 15:07:40 -317.979027 0.0038 BFGS: 112 15:07:40 -317.979027 0.0054 BFGS: 113 15:07:41 -317.979042 0.0133 BFGS: 114 15:07:41 -317.979103 0.0293 BFGS: 115 15:07:42 -317.979330 0.0785 BFGS: 116 15:07:42 -317.979666 0.1676 BFGS: 117 15:07:42 -317.979965 0.2787 BFGS: 118 15:07:42 -317.980237 0.3974 BFGS: 119 15:07:43 -317.980498 0.5165 BFGS: 120 15:07:43 -317.980779 0.6301 BFGS: 121 15:07:43 -317.981115 0.7356 BFGS: 122 15:07:43 -317.981534 0.8325 BFGS: 123 15:07:44 -317.982051 0.9213 BFGS: 124 15:07:44 -317.982680 1.0022 BFGS: 125 15:07:44 -317.983428 1.0755 BFGS: 126 15:07:45 -317.984301 1.1415 BFGS: 127 15:07:45 -317.985305 1.2006 BFGS: 128 15:07:45 -317.986445 1.2526 BFGS: 129 15:07:46 -317.987722 1.2989 BFGS: 130 15:07:46 -317.989142 1.3373 BFGS: 131 15:07:46 -317.990701 1.3734 BFGS: 132 15:07:47 -317.992420 1.3932 BFGS: 133 15:07:47 -317.994231 1.4397 BFGS: 134 15:07:47 -317.996320 1.3826 BFGS: 135 15:07:48 -317.998192 1.4789 BFGS: 136 15:07:48 -318.000412 1.4717 BFGS: 137 15:07:48 -318.002741 1.4926 BFGS: 138 15:07:48 -318.005282 1.4940 BFGS: 139 15:07:48 -318.007979 1.4966 BFGS: 140 15:07:49 -318.010866 1.4897 BFGS: 141 15:07:49 -318.013909 1.4812 BFGS: 142 15:07:49 -318.017132 1.4651 BFGS: 143 15:07:50 -318.020500 1.4483 BFGS: 144 15:07:50 -318.024040 1.4235 BFGS: 145 15:07:50 -318.027699 1.4013 BFGS: 146 15:07:50 -318.031540 1.3661 BFGS: 147 15:07:51 -318.035417 1.3466 BFGS: 148 15:07:51 -318.039594 1.2860 BFGS: 149 15:07:51 -318.043457 1.3076 BFGS: 150 15:07:52 -318.048157 1.1671 BFGS: 151 15:07:52 -318.051923 1.2277 BFGS: 152 15:07:52 -318.056381 1.1599 BFGS: 153 15:07:52 -318.060590 1.1499 BFGS: 154 15:07:52 -318.065029 1.1064 BFGS: 155 15:07:53 -318.069383 1.0798 BFGS: 156 15:07:53 -318.073852 1.0368 BFGS: 157 15:07:53 -318.078219 1.0051 BFGS: 158 15:07:53 -318.082664 0.9581 BFGS: 159 15:07:53 -318.086932 0.9272 BFGS: 160 15:07:53 -318.091309 0.8709 BFGS: 161 15:07:54 -318.095331 0.8536 BFGS: 162 15:07:54 -318.099688 0.7656 BFGS: 163 15:07:54 -318.103196 0.8025 BFGS: 164 15:07:54 -318.107570 0.6562 BFGS: 165 15:07:55 -318.110767 0.7124 BFGS: 166 15:07:55 -318.114454 0.6325 BFGS: 167 15:07:55 -318.117659 0.6309 BFGS: 168 15:07:55 -318.120865 0.5776 BFGS: 169 15:07:56 -318.123825 0.5583 BFGS: 170 15:07:56 -318.126629 0.5061 BFGS: 171 15:07:56 -318.129246 0.4831 BFGS: 172 15:07:56 -318.131627 0.4230 BFGS: 173 15:07:57 -318.133841 0.4081 BFGS: 174 15:07:57 -318.135787 0.3245 BFGS: 175 15:07:57 -318.137498 0.3454 BFGS: 176 15:07:57 -318.139120 0.2060 BFGS: 177 15:07:57 -318.140116 0.2736 BFGS: 178 15:07:57 -318.141509 0.1456 BFGS: 179 15:07:58 -318.141831 0.1628 BFGS: 180 15:07:58 -318.142834 0.0771 BFGS: 181 15:07:58 -318.142668 0.0119 BFGS: 182 15:07:58 -318.142917 0.0086 BFGS: 183 15:07:58 -318.143156 0.0183 BFGS: 184 15:07:58 -318.143158 0.0164 BFGS: 185 15:07:59 -318.143306 0.0045 BFGS: 186 15:07:59 -318.143286 0.0054 BFGS: 187 15:07:59 -318.143320 0.0010 BFGS: 188 15:07:59 -318.143338 0.0010 BFGS: 189 15:08:00 -318.143336 0.0006 BFGS: 190 15:08:00 -318.143327 0.0000 BFGS: 191 15:08:00 -318.143323 0.0001 BFGS: 192 15:08:00 -318.143321 0.0000 BFGS: 193 15:08:01 -318.143322 0.0001 BFGS: 194 15:08:01 -318.143323 0.0001 BFGS: 195 15:08:01 -318.143324 0.0000 BFGS: 196 15:08:02 -318.143325 0.0000 BFGS: 197 15:08:02 -318.143325 0.0000 BFGS: 198 15:08:02 -318.143325 0.0000 BFGS: 199 15:08:02 -318.143325 0.0000 BFGS: 200 15:08:03 -318.143325 0.0000 BFGS: 201 15:08:03 -318.143325 0.0000 BFGS: 202 15:08:03 -318.143325 0.0000 BFGS: 203 15:08:03 -318.143325 0.0000 BFGS: 204 15:08:03 -318.143325 0.0000 BFGS: 205 15:08:03 -318.143325 0.0000 BFGS: 206 15:08:03 -318.143325 0.0000 BFGS: 207 15:08:04 -318.143325 0.0000 BFGS: 208 15:08:04 -318.143325 0.0000 BFGS: 209 15:08:04 -318.143325 0.0000 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 3.99308690e-34] [1.73401245e-01 8.19624677e-01 0.00000000e+00] [8.26598755e-01 1.80375323e-01 2.94908023e-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, -4.2877335866317106e-38, 0.0], [-9.083480063248772e-36, 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