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 13:54:37 -68.652706 1.4931 BFGS: 1 13:54:37 -68.869335 1.0830 BFGS: 2 13:54:37 -69.130091 0.8119 BFGS: 3 13:54:37 -69.229515 0.7144 BFGS: 4 13:54:38 -69.352876 0.7264 BFGS: 5 13:54:38 -69.463849 0.8903 BFGS: 6 13:54:38 -69.572046 0.7096 BFGS: 7 13:54:38 -69.656605 0.5493 BFGS: 8 13:54:38 -69.712611 0.4638 BFGS: 9 13:54:38 -69.767545 0.4006 BFGS: 10 13:54:38 -69.822599 0.5223 BFGS: 11 13:54:38 -69.890826 0.6703 BFGS: 12 13:54:38 -69.962293 0.5552 BFGS: 13 13:54:38 -70.026105 0.5102 BFGS: 14 13:54:38 -70.073618 0.4799 BFGS: 15 13:54:38 -70.121310 0.4386 BFGS: 16 13:54:38 -70.161356 0.4130 BFGS: 17 13:54:38 -70.198956 0.4132 BFGS: 18 13:54:38 -70.228659 0.3928 BFGS: 19 13:54:38 -70.254125 0.3440 BFGS: 20 13:54:38 -70.277026 0.3131 BFGS: 21 13:54:38 -70.297942 0.3054 BFGS: 22 13:54:38 -70.316322 0.2903 BFGS: 23 13:54:38 -70.332804 0.2680 BFGS: 24 13:54:38 -70.347993 0.2379 BFGS: 25 13:54:38 -70.362817 0.2858 BFGS: 26 13:54:38 -70.378375 0.3121 BFGS: 27 13:54:38 -70.395667 0.2984 BFGS: 28 13:54:39 -70.413089 0.2345 BFGS: 29 13:54:39 -70.426597 0.2129 BFGS: 30 13:54:39 -70.436058 0.1978 BFGS: 31 13:54:39 -70.444041 0.1700 BFGS: 32 13:54:39 -70.450342 0.1507 BFGS: 33 13:54:39 -70.459059 0.1489 BFGS: 34 13:54:39 -70.468036 0.1518 BFGS: 35 13:54:39 -70.476941 0.1420 BFGS: 36 13:54:39 -70.484572 0.1477 BFGS: 37 13:54:39 -70.491154 0.1767 BFGS: 38 13:54:39 -70.498994 0.2160 BFGS: 39 13:54:39 -70.511331 0.2427 BFGS: 40 13:54:39 -70.525262 0.2335 BFGS: 41 13:54:39 -70.536119 0.2210 BFGS: 42 13:54:39 -70.548852 0.2156 BFGS: 43 13:54:39 -70.559379 0.2282 BFGS: 44 13:54:39 -70.570861 0.2261 BFGS: 45 13:54:39 -70.582809 0.2287 BFGS: 46 13:54:39 -70.593713 0.2093 BFGS: 47 13:54:40 -70.602377 0.2041 BFGS: 48 13:54:40 -70.609969 0.2542 BFGS: 49 13:54:40 -70.617522 0.2567 BFGS: 50 13:54:40 -70.625209 0.2316 BFGS: 51 13:54:40 -70.632864 0.1952 BFGS: 52 13:54:40 -70.640326 0.1593 BFGS: 53 13:54:40 -70.647516 0.1591 BFGS: 54 13:54:40 -70.654442 0.1595 BFGS: 55 13:54:40 -70.661167 0.1602 BFGS: 56 13:54:40 -70.667773 0.1613 BFGS: 57 13:54:40 -70.674332 0.1628 BFGS: 58 13:54:40 -70.680895 0.1645 BFGS: 59 13:54:40 -70.687495 0.1730 BFGS: 60 13:54:40 -70.694145 0.1845 BFGS: 61 13:54:40 -70.700849 0.1943 BFGS: 62 13:54:40 -70.707598 0.2022 BFGS: 63 13:54:40 -70.714378 0.2084 BFGS: 64 13:54:40 -70.721179 0.2129 BFGS: 65 13:54:40 -70.727982 0.2160 BFGS: 66 13:54:40 -70.734789 0.2176 BFGS: 67 13:54:40 -70.741590 0.2180 BFGS: 68 13:54:40 -70.748417 0.2172 BFGS: 69 13:54:41 -70.755249 0.2153 BFGS: 70 13:54:41 -70.762189 0.2125 BFGS: 71 13:54:41 -70.769096 0.2087 BFGS: 72 13:54:41 -70.776378 0.2049 BFGS: 73 13:54:41 -70.783171 0.2094 BFGS: 74 13:54:41 -70.791487 0.2086 BFGS: 75 13:54:41 -70.797800 0.2143 BFGS: 76 13:54:41 -70.805876 0.2141 BFGS: 77 13:54:41 -70.813181 0.2168 BFGS: 78 13:54:41 -70.821133 0.2177 BFGS: 79 13:54:42 -70.829126 0.2190 BFGS: 80 13:54:42 -70.837444 0.2195 BFGS: 81 13:54:42 -70.845913 0.2199 BFGS: 82 13:54:42 -70.854592 0.2198 BFGS: 83 13:54:43 -70.863401 0.2194 BFGS: 84 13:54:43 -70.872342 0.2186 BFGS: 85 13:54:43 -70.881361 0.2175 BFGS: 86 13:54:43 -70.890448 0.2159 BFGS: 87 13:54:43 -70.899570 0.2139 BFGS: 88 13:54:43 -70.908725 0.2115 BFGS: 89 13:54:43 -70.917911 0.2086 BFGS: 90 13:54:43 -70.927162 0.2051 BFGS: 91 13:54:44 -70.936519 0.2010 BFGS: 92 13:54:44 -70.946065 0.1961 BFGS: 93 13:54:44 -70.955845 0.1906 BFGS: 94 13:54:44 -70.965781 0.1915 BFGS: 95 13:54:44 -70.975987 0.1991 BFGS: 96 13:54:44 -70.986532 0.2112 BFGS: 97 13:54:44 -70.997395 0.2299 BFGS: 98 13:54:44 -71.008479 0.2462 BFGS: 99 13:54:44 -71.019639 0.2591 BFGS: 100 13:54:44 -71.030777 0.2674 BFGS: 101 13:54:44 -71.041934 0.2697 BFGS: 102 13:54:44 -71.053331 0.2640 BFGS: 103 13:54:44 -71.065221 0.2489 BFGS: 104 13:54:44 -71.077641 0.2234 BFGS: 105 13:54:45 -71.090116 0.1889 BFGS: 106 13:54:45 -71.101889 0.1940 BFGS: 107 13:54:45 -71.111877 0.1938 BFGS: 108 13:54:45 -71.119996 0.1870 BFGS: 109 13:54:45 -71.125925 0.1665 BFGS: 110 13:54:45 -71.131201 0.1612 BFGS: 111 13:54:45 -71.134464 0.1294 BFGS: 112 13:54:45 -71.138347 0.1307 BFGS: 113 13:54:45 -71.141591 0.1199 BFGS: 114 13:54:46 -71.145366 0.1142 BFGS: 115 13:54:46 -71.149111 0.1100 BFGS: 116 13:54:46 -71.151643 0.1001 BFGS: 117 13:54:46 -71.153350 0.0912 BFGS: 118 13:54:46 -71.156132 0.0803 BFGS: 119 13:54:46 -71.158023 0.0846 BFGS: 120 13:54:46 -71.160514 0.0812 BFGS: 121 13:54:46 -71.163444 0.1059 BFGS: 122 13:54:46 -71.167460 0.1235 BFGS: 123 13:54:46 -71.172418 0.1130 BFGS: 124 13:54:46 -71.177638 0.1131 BFGS: 125 13:54:46 -71.183086 0.1017 BFGS: 126 13:54:46 -71.187609 0.1012 BFGS: 127 13:54:46 -71.191624 0.0863 BFGS: 128 13:54:46 -71.193415 0.0758 BFGS: 129 13:54:46 -71.195712 0.0720 BFGS: 130 13:54:46 -71.198305 0.0880 BFGS: 131 13:54:46 -71.201096 0.0922 BFGS: 132 13:54:46 -71.204091 0.0868 BFGS: 133 13:54:46 -71.207074 0.0722 BFGS: 134 13:54:47 -71.210202 0.0901 BFGS: 135 13:54:47 -71.213452 0.1200 BFGS: 136 13:54:47 -71.216244 0.1235 BFGS: 137 13:54:47 -71.219539 0.1166 BFGS: 138 13:54:47 -71.222692 0.1021 BFGS: 139 13:54:47 -71.225744 0.1211 BFGS: 140 13:54:47 -71.229027 0.1398 BFGS: 141 13:54:47 -71.233567 0.1459 BFGS: 142 13:54:47 -71.239747 0.1172 BFGS: 143 13:54:47 -71.244576 0.1146 BFGS: 144 13:54:47 -71.246935 0.0913 BFGS: 145 13:54:47 -71.249487 0.0727 BFGS: 146 13:54:47 -71.251082 0.0569 BFGS: 147 13:54:47 -71.252775 0.0647 BFGS: 148 13:54:47 -71.254662 0.0769 BFGS: 149 13:54:47 -71.256821 0.1072 BFGS: 150 13:54:47 -71.259310 0.1184 BFGS: 151 13:54:48 -71.262009 0.1271 BFGS: 152 13:54:48 -71.264662 0.0786 BFGS: 153 13:54:48 -71.266686 0.0524 BFGS: 154 13:54:48 -71.267598 0.0357 BFGS: 155 13:54:48 -71.268059 0.0314 BFGS: 156 13:54:48 -71.268436 0.0361 BFGS: 157 13:54:48 -71.268737 0.0364 BFGS: 158 13:54:48 -71.269030 0.0340 BFGS: 159 13:54:48 -71.269442 0.0962 BFGS: 160 13:54:48 -71.269770 0.0658 BFGS: 161 13:54:48 -71.270311 0.0581 BFGS: 162 13:54:48 -71.271383 0.0371 BFGS: 163 13:54:48 -71.271572 0.0330 BFGS: 164 13:54:48 -71.271890 0.0257 BFGS: 165 13:54:48 -71.272078 0.0214 BFGS: 166 13:54:49 -71.272323 0.0187 BFGS: 167 13:54:49 -71.272449 0.0190 BFGS: 168 13:54:49 -71.272535 0.0186 BFGS: 169 13:54:49 -71.272599 0.0198 BFGS: 170 13:54:49 -71.272674 0.0207 BFGS: 171 13:54:49 -71.272780 0.0232 BFGS: 172 13:54:49 -71.272935 0.0231 BFGS: 173 13:54:49 -71.273141 0.0223 BFGS: 174 13:54:49 -71.273374 0.0253 BFGS: 175 13:54:49 -71.273613 0.0233 BFGS: 176 13:54:49 -71.273856 0.0201 BFGS: 177 13:54:49 -71.274072 0.0219 BFGS: 178 13:54:49 -71.274216 0.0172 BFGS: 179 13:54:49 -71.274305 0.0176 BFGS: 180 13:54:49 -71.274384 0.0208 BFGS: 181 13:54:49 -71.274503 0.0243 BFGS: 182 13:54:50 -71.274695 0.0262 BFGS: 183 13:54:50 -71.274942 0.0248 BFGS: 184 13:54:50 -71.275183 0.0315 BFGS: 185 13:54:50 -71.275411 0.0399 BFGS: 186 13:54:50 -71.275743 0.0488 BFGS: 187 13:54:50 -71.276839 0.1014 BFGS: 188 13:54:50 -71.279722 0.0848 BFGS: 189 13:54:50 -71.283369 0.1415 BFGS: 190 13:54:51 -71.286241 0.2600 BFGS: 191 13:54:51 -71.292877 0.2216 BFGS: 192 13:54:51 -71.301300 0.1449 BFGS: 193 13:54:51 -71.308247 0.1198 BFGS: 194 13:54:51 -71.313279 0.1283 BFGS: 195 13:54:51 -71.317742 0.1479 BFGS: 196 13:54:51 -71.321700 0.1579 BFGS: 197 13:54:51 -71.325559 0.1585 BFGS: 198 13:54:51 -71.329207 0.1553 BFGS: 199 13:54:51 -71.332549 0.1478 BFGS: 200 13:54:51 -71.335501 0.1378 BFGS: 201 13:54:51 -71.338028 0.1255 BFGS: 202 13:54:52 -71.340104 0.1115 BFGS: 203 13:54:52 -71.341729 0.0961 BFGS: 204 13:54:52 -71.342961 0.0974 BFGS: 205 13:54:52 -71.343871 0.1108 BFGS: 206 13:54:52 -71.345063 0.1215 BFGS: 207 13:54:52 -71.347035 0.1325 BFGS: 208 13:54:52 -71.348815 0.1414 BFGS: 209 13:54:52 -71.350214 0.1559 BFGS: 210 13:54:52 -71.351372 0.1432 BFGS: 211 13:54:53 -71.352664 0.1055 BFGS: 212 13:54:53 -71.354262 0.0917 BFGS: 213 13:54:53 -71.355878 0.0758 BFGS: 214 13:54:53 -71.357079 0.0531 BFGS: 215 13:54:53 -71.357922 0.0493 BFGS: 216 13:54:53 -71.358675 0.0444 BFGS: 217 13:54:54 -71.359785 0.0737 BFGS: 218 13:54:54 -71.361487 0.1005 BFGS: 219 13:54:54 -71.363846 0.1043 BFGS: 220 13:54:54 -71.365698 0.0698 BFGS: 221 13:54:54 -71.366505 0.0320 BFGS: 222 13:54:54 -71.366700 0.0206 BFGS: 223 13:54:54 -71.366781 0.0219 BFGS: 224 13:54:54 -71.366876 0.0208 BFGS: 225 13:54:55 -71.366961 0.0201 BFGS: 226 13:54:55 -71.367071 0.0204 BFGS: 227 13:54:55 -71.367180 0.0238 BFGS: 228 13:54:55 -71.367267 0.0295 BFGS: 229 13:54:55 -71.367312 0.0333 BFGS: 230 13:54:55 -71.367364 0.0314 BFGS: 231 13:54:55 -71.367461 0.0299 BFGS: 232 13:54:55 -71.367685 0.0355 BFGS: 233 13:54:55 -71.368119 0.0380 BFGS: 234 13:54:56 -71.368742 0.0299 BFGS: 235 13:54:56 -71.369230 0.0157 BFGS: 236 13:54:56 -71.369403 0.0068 BFGS: 237 13:54:56 -71.369411 0.0093 BFGS: 238 13:54:56 -71.369410 0.0074 BFGS: 239 13:54:56 -71.369406 0.0069 BFGS: 240 13:54:56 -71.369406 0.0049 BFGS: 241 13:54:56 -71.369409 0.0045 BFGS: 242 13:54:56 -71.369421 0.0059 BFGS: 243 13:54:56 -71.369451 0.0093 BFGS: 244 13:54:57 -71.369505 0.0151 BFGS: 245 13:54:57 -71.369566 0.0157 BFGS: 246 13:54:57 -71.369598 0.0080 BFGS: 247 13:54:57 -71.369597 0.0021 BFGS: 248 13:54:57 -71.369594 0.0005 BFGS: 249 13:54:57 -71.369592 0.0003 BFGS: 250 13:54:57 -71.369592 0.0001 BFGS: 251 13:54:57 -71.369592 0.0000 BFGS: 252 13:54:57 -71.369592 0.0000 BFGS: 253 13:54:58 -71.369592 0.0000 BFGS: 254 13:54:58 -71.369592 0.0000 BFGS: 255 13:54:58 -71.369592 0.0000 BFGS: 256 13:54:58 -71.369592 0.0000 BFGS: 257 13:54:58 -71.369592 0.0000 BFGS: 258 13:54:58 -71.369592 0.0000 BFGS: 259 13:54:58 -71.369592 0.0000 Minimization converged after 259 steps. Maximum force component: 3.336551505298234e-09 eV/Angstrom Maximum stress component: 8.448295332265517e-11 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([[6.321017668523916, 0.20956482787787623, 1.0043787892317482], [2.7216773838979402, 5.5586384718320945, 0.8834420328937529], [3.1985635860023427, 3.1514928796903328, 10.386679999023237]]) forces = [[-3.59258613e-10 -1.39779260e-09 -3.32499291e-10] [ 3.59258613e-10 1.39779260e-09 3.32499291e-10] [ 1.46605034e-09 2.11475587e-10 4.45948887e-10] [-1.46605034e-09 -2.11475587e-10 -4.45948887e-10] [ 1.52795918e-09 7.15945132e-10 7.21789348e-10] [-1.52795918e-09 -7.15945132e-10 -7.21789348e-10] [ 9.06389758e-10 -9.32521798e-10 3.19977025e-10] [-9.06389758e-10 9.32521798e-10 -3.19977025e-10] [ 2.22732410e-09 -5.97378365e-10 -4.79173961e-10] [-2.22732410e-09 5.97378365e-10 4.79173961e-10] [ 4.11319049e-10 2.74053628e-09 1.80932509e-09] [-4.11319049e-10 -2.74053628e-09 -1.80932509e-09] [-1.53456601e-09 2.28384522e-10 9.92209763e-10] [ 1.53456601e-09 -2.28384522e-10 -9.92209763e-10] [-1.99043417e-11 -3.33655151e-09 -1.28388182e-09] [ 1.99043417e-11 3.33655151e-09 1.28388182e-09] [-6.87875449e-10 1.75127566e-09 -2.83774571e-10] [ 6.87875449e-10 -1.75127566e-09 2.83774571e-10]] stress = [ 2.92106774e-11 3.71066774e-11 8.44829533e-11 2.27314405e-11 -3.41604327e-12 -2.19088748e-11] energy per atom = -3.9088280039456995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0