element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A4B4C_aP18_2_4i_4i_i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6272', '0.99905815', '1.5106625', '71.7486', '81.0011', '67.5846', '0.74338295', '0.76403472', '0.017287222', '0.2333345', '0.48083555', '0.56326487', '0.26449476', '0.047315826', '0.39141904', '0.23505325', '0.60108305', '0.17034009', '0.95781246', '0.34627099', '0.19371201', '0.95720252', '0.85003649', '0.35177504', '0.64819043', '0.1518008', '0.086427331', '0.5365616', '0.29109739', '0.37272504', '0.77559317', '0.15671845', '0.24710873'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.74338295 0.76403472 0.01728722] [0.2333345 0.48083555 0.56326487] [0.26449476 0.04731583 0.39141904] [0.23505325 0.60108305 0.17034009] [0.95781246 0.34627099 0.19371201] [0.95720252 0.85003649 0.35177504] [0.64819043 0.1518008 0.08642733] [0.5365616 0.29109739 0.37272504] [0.77559317 0.15671845 0.24710873]] spacegroup = 2 cell = [[5.6272, 0, 0], [2.1437365143086, 5.197129339089, 0], [1.3296569058326, 2.3314747898852, 8.0659679181671]] ========================================= Step Time Energy fmax BFGS: 0 16:44:29 -68.652706 1.493116 BFGS: 1 16:44:29 -68.869335 1.082996 BFGS: 2 16:44:29 -69.130091 0.811854 BFGS: 3 16:44:30 -69.229515 0.714376 BFGS: 4 16:44:30 -69.352876 0.726402 BFGS: 5 16:44:31 -69.463849 0.890346 BFGS: 6 16:44:31 -69.572046 0.709633 BFGS: 7 16:44:32 -69.656605 0.549272 BFGS: 8 16:44:33 -69.712611 0.463814 BFGS: 9 16:44:33 -69.767545 0.400573 BFGS: 10 16:44:34 -69.822599 0.522291 BFGS: 11 16:44:34 -69.890826 0.670340 BFGS: 12 16:44:35 -69.962293 0.555204 BFGS: 13 16:44:35 -70.026105 0.510215 BFGS: 14 16:44:35 -70.073618 0.479866 BFGS: 15 16:44:36 -70.121310 0.438604 BFGS: 16 16:44:36 -70.161356 0.413016 BFGS: 17 16:44:37 -70.198956 0.413182 BFGS: 18 16:44:37 -70.228659 0.392765 BFGS: 19 16:44:37 -70.254125 0.343974 BFGS: 20 16:44:38 -70.277026 0.313104 BFGS: 21 16:44:38 -70.297942 0.305406 BFGS: 22 16:44:38 -70.316322 0.290311 BFGS: 23 16:44:38 -70.332804 0.268045 BFGS: 24 16:44:38 -70.347993 0.237890 BFGS: 25 16:44:39 -70.362817 0.285816 BFGS: 26 16:44:39 -70.378375 0.312053 BFGS: 27 16:44:39 -70.395667 0.298382 BFGS: 28 16:44:40 -70.413089 0.234512 BFGS: 29 16:44:41 -70.426597 0.212858 BFGS: 30 16:44:41 -70.436058 0.197834 BFGS: 31 16:44:41 -70.444041 0.170037 BFGS: 32 16:44:42 -70.450342 0.150733 BFGS: 33 16:44:43 -70.459059 0.148912 BFGS: 34 16:44:43 -70.468036 0.151794 BFGS: 35 16:44:44 -70.476941 0.141966 BFGS: 36 16:44:45 -70.484572 0.147696 BFGS: 37 16:44:45 -70.491154 0.176685 BFGS: 38 16:44:46 -70.498994 0.215967 BFGS: 39 16:44:47 -70.511331 0.242695 BFGS: 40 16:44:47 -70.525262 0.233504 BFGS: 41 16:44:48 -70.536119 0.221029 BFGS: 42 16:44:49 -70.548852 0.215552 BFGS: 43 16:44:49 -70.559379 0.228153 BFGS: 44 16:44:49 -70.570861 0.226051 BFGS: 45 16:44:49 -70.582809 0.228662 BFGS: 46 16:44:49 -70.593713 0.209338 BFGS: 47 16:44:49 -70.602377 0.204128 BFGS: 48 16:44:49 -70.609969 0.254175 BFGS: 49 16:44:49 -70.617522 0.256652 BFGS: 50 16:44:49 -70.625209 0.231599 BFGS: 51 16:44:49 -70.632864 0.195229 BFGS: 52 16:44:49 -70.640326 0.159327 BFGS: 53 16:44:50 -70.647516 0.159111 BFGS: 54 16:44:50 -70.654442 0.159536 BFGS: 55 16:44:50 -70.661167 0.160199 BFGS: 56 16:44:51 -70.667773 0.161332 BFGS: 57 16:44:51 -70.674332 0.162838 BFGS: 58 16:44:51 -70.680895 0.164470 BFGS: 59 16:44:52 -70.687495 0.172989 BFGS: 60 16:44:52 -70.694145 0.184537 BFGS: 61 16:44:53 -70.700849 0.194264 BFGS: 62 16:44:54 -70.707598 0.202180 BFGS: 63 16:44:54 -70.714378 0.208358 BFGS: 64 16:44:54 -70.721179 0.212915 BFGS: 65 16:44:55 -70.727982 0.215964 BFGS: 66 16:44:55 -70.734789 0.217620 BFGS: 67 16:44:55 -70.741590 0.217991 BFGS: 68 16:44:56 -70.748417 0.217196 BFGS: 69 16:44:56 -70.755249 0.215315 BFGS: 70 16:44:56 -70.762189 0.212510 BFGS: 71 16:44:56 -70.769095 0.208708 BFGS: 72 16:44:57 -70.776378 0.204936 BFGS: 73 16:44:57 -70.783171 0.209356 BFGS: 74 16:44:57 -70.791487 0.208628 BFGS: 75 16:44:57 -70.797800 0.214331 BFGS: 76 16:44:57 -70.805876 0.214097 BFGS: 77 16:44:58 -70.813181 0.216793 BFGS: 78 16:44:58 -70.821133 0.217731 BFGS: 79 16:44:59 -70.829126 0.218979 BFGS: 80 16:44:59 -70.837444 0.219522 BFGS: 81 16:45:00 -70.845913 0.219894 BFGS: 82 16:45:01 -70.854592 0.219797 BFGS: 83 16:45:01 -70.863401 0.219412 BFGS: 84 16:45:01 -70.872342 0.218613 BFGS: 85 16:45:02 -70.881361 0.217470 BFGS: 86 16:45:02 -70.890448 0.215903 BFGS: 87 16:45:02 -70.899570 0.213933 BFGS: 88 16:45:03 -70.908725 0.211491 BFGS: 89 16:45:03 -70.917911 0.208561 BFGS: 90 16:45:04 -70.927162 0.205063 BFGS: 91 16:45:04 -70.936519 0.200955 BFGS: 92 16:45:05 -70.946065 0.196146 BFGS: 93 16:45:05 -70.955846 0.190626 BFGS: 94 16:45:06 -70.965781 0.191530 BFGS: 95 16:45:07 -70.975987 0.199074 BFGS: 96 16:45:07 -70.986532 0.211171 BFGS: 97 16:45:09 -70.997395 0.229940 BFGS: 98 16:45:09 -71.008479 0.246198 BFGS: 99 16:45:10 -71.019639 0.259080 BFGS: 100 16:45:10 -71.030777 0.267413 BFGS: 101 16:45:11 -71.041934 0.269669 BFGS: 102 16:45:12 -71.053331 0.264024 BFGS: 103 16:45:12 -71.065221 0.248919 BFGS: 104 16:45:12 -71.077641 0.223399 BFGS: 105 16:45:12 -71.090116 0.188891 BFGS: 106 16:45:12 -71.101889 0.193986 BFGS: 107 16:45:12 -71.111877 0.193821 BFGS: 108 16:45:12 -71.119996 0.187022 BFGS: 109 16:45:12 -71.125925 0.166502 BFGS: 110 16:45:12 -71.131201 0.161237 BFGS: 111 16:45:12 -71.134464 0.129396 BFGS: 112 16:45:12 -71.138347 0.130668 BFGS: 113 16:45:12 -71.141591 0.119874 BFGS: 114 16:45:12 -71.145366 0.114231 BFGS: 115 16:45:12 -71.149111 0.110006 BFGS: 116 16:45:13 -71.151643 0.100126 BFGS: 117 16:45:13 -71.153350 0.091206 BFGS: 118 16:45:13 -71.156132 0.080281 BFGS: 119 16:45:13 -71.158023 0.084595 BFGS: 120 16:45:13 -71.160514 0.081200 BFGS: 121 16:45:13 -71.163444 0.105875 BFGS: 122 16:45:13 -71.167460 0.123553 BFGS: 123 16:45:13 -71.172418 0.113026 BFGS: 124 16:45:13 -71.177638 0.113054 BFGS: 125 16:45:13 -71.183087 0.101699 BFGS: 126 16:45:13 -71.187609 0.101152 BFGS: 127 16:45:14 -71.191624 0.086280 BFGS: 128 16:45:14 -71.193415 0.075759 BFGS: 129 16:45:15 -71.195712 0.071983 BFGS: 130 16:45:15 -71.198305 0.088018 BFGS: 131 16:45:15 -71.201096 0.092167 BFGS: 132 16:45:15 -71.204091 0.086782 BFGS: 133 16:45:16 -71.207074 0.072227 BFGS: 134 16:45:16 -71.210202 0.090111 BFGS: 135 16:45:16 -71.213452 0.119966 BFGS: 136 16:45:16 -71.216244 0.123523 BFGS: 137 16:45:16 -71.219539 0.116627 BFGS: 138 16:45:16 -71.222692 0.102113 BFGS: 139 16:45:16 -71.225744 0.121128 BFGS: 140 16:45:17 -71.229027 0.139849 BFGS: 141 16:45:17 -71.233567 0.145925 BFGS: 142 16:45:18 -71.239747 0.117168 BFGS: 143 16:45:18 -71.244576 0.114620 BFGS: 144 16:45:18 -71.246935 0.091284 BFGS: 145 16:45:19 -71.249487 0.072741 BFGS: 146 16:45:19 -71.251082 0.056939 BFGS: 147 16:45:19 -71.252775 0.064746 BFGS: 148 16:45:20 -71.254662 0.076928 BFGS: 149 16:45:20 -71.256820 0.107198 BFGS: 150 16:45:20 -71.259310 0.118373 BFGS: 151 16:45:21 -71.262009 0.127057 BFGS: 152 16:45:21 -71.264662 0.078625 BFGS: 153 16:45:21 -71.266686 0.052388 BFGS: 154 16:45:22 -71.267598 0.035693 BFGS: 155 16:45:22 -71.268059 0.031396 BFGS: 156 16:45:22 -71.268436 0.036073 BFGS: 157 16:45:22 -71.268737 0.036447 BFGS: 158 16:45:23 -71.269030 0.034016 BFGS: 159 16:45:23 -71.269442 0.096209 BFGS: 160 16:45:23 -71.269770 0.065806 BFGS: 161 16:45:23 -71.270311 0.058131 BFGS: 162 16:45:24 -71.271383 0.037124 BFGS: 163 16:45:24 -71.271572 0.033037 BFGS: 164 16:45:24 -71.271890 0.025685 BFGS: 165 16:45:25 -71.272078 0.021447 BFGS: 166 16:45:25 -71.272323 0.018738 BFGS: 167 16:45:26 -71.272449 0.018991 BFGS: 168 16:45:26 -71.272535 0.018602 BFGS: 169 16:45:26 -71.272599 0.019831 BFGS: 170 16:45:26 -71.272674 0.020656 BFGS: 171 16:45:27 -71.272780 0.023184 BFGS: 172 16:45:27 -71.272935 0.023058 BFGS: 173 16:45:27 -71.273141 0.022323 BFGS: 174 16:45:27 -71.273374 0.025261 BFGS: 175 16:45:28 -71.273613 0.023280 BFGS: 176 16:45:28 -71.273856 0.020094 BFGS: 177 16:45:28 -71.274072 0.021949 BFGS: 178 16:45:28 -71.274216 0.017200 BFGS: 179 16:45:29 -71.274305 0.017567 BFGS: 180 16:45:29 -71.274384 0.020788 BFGS: 181 16:45:29 -71.274503 0.024308 BFGS: 182 16:45:29 -71.274695 0.026158 BFGS: 183 16:45:30 -71.274942 0.024761 BFGS: 184 16:45:30 -71.275183 0.031532 BFGS: 185 16:45:31 -71.275411 0.039947 BFGS: 186 16:45:31 -71.275743 0.048830 BFGS: 187 16:45:32 -71.276839 0.101427 BFGS: 188 16:45:32 -71.279722 0.084782 BFGS: 189 16:45:32 -71.283369 0.141529 BFGS: 190 16:45:33 -71.286247 0.259908 BFGS: 191 16:45:33 -71.292885 0.221514 BFGS: 192 16:45:33 -71.301305 0.144947 BFGS: 193 16:45:34 -71.308251 0.119824 BFGS: 194 16:45:34 -71.313283 0.128339 BFGS: 195 16:45:35 -71.317746 0.147947 BFGS: 196 16:45:35 -71.321703 0.157874 BFGS: 197 16:45:35 -71.325561 0.158507 BFGS: 198 16:45:35 -71.329209 0.155337 BFGS: 199 16:45:35 -71.332550 0.147854 BFGS: 200 16:45:35 -71.335502 0.137837 BFGS: 201 16:45:35 -71.338029 0.125487 BFGS: 202 16:45:35 -71.340104 0.111501 BFGS: 203 16:45:36 -71.341730 0.096071 BFGS: 204 16:45:36 -71.342963 0.097423 BFGS: 205 16:45:36 -71.343874 0.110802 BFGS: 206 16:45:36 -71.345065 0.121492 BFGS: 207 16:45:37 -71.347039 0.132453 BFGS: 208 16:45:37 -71.348822 0.141388 BFGS: 209 16:45:37 -71.350223 0.155852 BFGS: 210 16:45:37 -71.351382 0.143150 BFGS: 211 16:45:38 -71.352674 0.105430 BFGS: 212 16:45:38 -71.354271 0.091643 BFGS: 213 16:45:38 -71.355887 0.075842 BFGS: 214 16:45:38 -71.357089 0.053023 BFGS: 215 16:45:38 -71.357932 0.049265 BFGS: 216 16:45:39 -71.358685 0.044319 BFGS: 217 16:45:39 -71.359793 0.073677 BFGS: 218 16:45:39 -71.361493 0.100431 BFGS: 219 16:45:39 -71.363847 0.104202 BFGS: 220 16:45:40 -71.365694 0.069747 BFGS: 221 16:45:40 -71.366499 0.032043 BFGS: 222 16:45:40 -71.366694 0.020637 BFGS: 223 16:45:40 -71.366775 0.021874 BFGS: 224 16:45:40 -71.366871 0.020848 BFGS: 225 16:45:40 -71.366956 0.020138 BFGS: 226 16:45:40 -71.367066 0.020424 BFGS: 227 16:45:40 -71.367174 0.023837 BFGS: 228 16:45:40 -71.367262 0.029575 BFGS: 229 16:45:40 -71.367306 0.033339 BFGS: 230 16:45:40 -71.367358 0.031412 BFGS: 231 16:45:41 -71.367456 0.029931 BFGS: 232 16:45:41 -71.367680 0.035475 BFGS: 233 16:45:41 -71.368115 0.038002 BFGS: 234 16:45:41 -71.368740 0.029922 BFGS: 235 16:45:41 -71.369230 0.015665 BFGS: 236 16:45:41 -71.369402 0.006777 BFGS: 237 16:45:42 -71.369411 0.009333 BFGS: 238 16:45:42 -71.369409 0.007394 BFGS: 239 16:45:42 -71.369405 0.006948 BFGS: 240 16:45:42 -71.369405 0.004904 BFGS: 241 16:45:42 -71.369408 0.004477 BFGS: 242 16:45:42 -71.369421 0.005882 BFGS: 243 16:45:42 -71.369450 0.009349 BFGS: 244 16:45:42 -71.369504 0.015158 BFGS: 245 16:45:42 -71.369567 0.015723 BFGS: 246 16:45:43 -71.369598 0.008012 BFGS: 247 16:45:43 -71.369597 0.002042 BFGS: 248 16:45:43 -71.369594 0.000491 BFGS: 249 16:45:43 -71.369592 0.000320 BFGS: 250 16:45:43 -71.369592 0.000051 BFGS: 251 16:45:43 -71.369592 0.000021 BFGS: 252 16:45:44 -71.369592 0.000008 BFGS: 253 16:45:44 -71.369592 0.000004 BFGS: 254 16:45:44 -71.369592 0.000001 BFGS: 255 16:45:44 -71.369592 0.000000 BFGS: 256 16:45:45 -71.369592 0.000000 BFGS: 257 16:45:45 -71.369592 0.000000 BFGS: 258 16:45:45 -71.369592 0.000000 Minimization converged after 258 steps. Maximum force component: 8.09140478259048e-09 eV/Angstrom Maximum stress component: 2.1116055995428021e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.7694161 0.68167498 0.9374828 ] [0.2305839 0.31832502 0.0625172 ] [0.34042009 0.36839255 0.72753348] [0.65957991 0.63160745 0.27246652] [0.20432078 0.16623505 0.49321824] [0.79567922 0.83376495 0.50678176] [0.17535807 0.74680914 0.15224873] [0.82464193 0.25319086 0.84775127] [0.82945696 0.35509947 0.14496477] [0.17054304 0.64490053 0.85503523] [0.77560205 0.88552852 0.29152464] [0.22439795 0.11447148 0.70847536] [0.62654543 0.1755864 0.06512212] [0.37345457 0.8244136 0.93487788] [0.38976378 0.32502882 0.28338448] [0.61023622 0.67497118 0.71661552] [0.6553922 0.18867456 0.19568204] [0.3446078 0.81132544 0.80431796]] cellpar = Cell([[6.321017691276112, 0.20956579784191526, 1.0043784481309073], [2.721676707884972, 5.558638956586492, 0.8834410653934038], [3.198563686511853, 3.1514948585844076, 10.386679370471544]]) forces = [[-1.76727199e-09 -3.18769801e-09 -1.04685823e-09] [ 1.76727199e-09 3.18769801e-09 1.04685823e-09] [ 3.12148487e-09 -7.40067911e-11 7.75436734e-10] [-3.12148487e-09 7.40067911e-11 -7.75436734e-10] [ 3.74284249e-09 1.32965133e-09 1.53243461e-09] [-3.74284249e-09 -1.32965133e-09 -1.53243461e-09] [ 1.94591468e-09 -2.03168910e-09 -1.32108273e-12] [-1.94591468e-09 2.03168910e-09 1.32108273e-12] [ 6.99102556e-09 -5.96511615e-10 -6.79118697e-10] [-6.99102556e-09 5.96511615e-10 6.79118697e-10] [ 8.55172839e-10 5.02185228e-09 3.29929752e-09] [-8.55172839e-10 -5.02185228e-09 -3.29929752e-09] [-4.00972377e-09 2.05995535e-10 1.01654855e-09] [ 4.00972377e-09 -2.05995535e-10 -1.01654855e-09] [ 7.56094127e-11 -8.09140478e-09 -3.03939375e-09] [-7.56094127e-11 8.09140478e-09 3.03939375e-09] [-3.25947871e-09 4.46542158e-09 -1.14188140e-10] [ 3.25947871e-09 -4.46542158e-09 1.14188140e-10]] stress = [ 7.11047287e-11 9.36927790e-11 2.11160560e-10 6.12091317e-11 -1.59486699e-11 -5.92420266e-11] energy per atom = -3.9088280039449876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0