element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mP48_14_2e_7e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2932', '1.4710415', '1.3630916', '120.3273', '0.74878162', '0.56028122', '0.93024157', '0.78905034', '0.19636417', '0.87749163', '0.32749492', '0.29568261', '0.61727049', '0.89775431', '0.3947453', '0.85653076', '0.62685757', '0.14394125', '0.045783983', '0.78338086', '0.91660225', '0.15250399', '0.38982663', '0.5246336', '0.75656529', '0.35043132', '0.31765501', '0.89221361', '0.014095167', '0.10177492', '0.13380465', '0.37949977', '0.18322217', '0.9760074', '0.27800458', '0.39384823', '0.72723931', '0.8352624', '0.43174833', '0.68425245'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.88829848 0.56028122 0.81854005] [0.03406708 0.19636417 0.91155871] [0.09295394 0.29568261 0.71022443] [0.18469279 0.3947453 0.04122355] [0.5352896 0.14394125 0.58107359] [0.47837288 0.91660225 0.63087687] [0.87669605 0.5246336 0.63326134] [0.5660041 0.31765501 0.45821771] [0.74648587 0.10177492 0.88029052] [0.42748497 0.18322217 0.40349237] [0.82352596 0.39384823 0.55076527] [0.4667575 0.43174833 0.15100995]] spacegroup = 14 cell = [[8.8769, 0, 0], [0, 10.7286, 0], [-10.744820394465, 0, 7.0499770305077]] ========================================= Step Time Energy fmax BFGS: 0 15:37:39 -277.262137 7.136307 BFGS: 1 15:37:39 -277.911677 3.194368 BFGS: 2 15:37:39 -278.974993 2.573841 BFGS: 3 15:37:39 -277.034681 19.295178 BFGS: 4 15:37:39 -279.971473 3.879432 BFGS: 5 15:37:39 -277.467988 14.707549 BFGS: 6 15:37:39 -280.001457 1.858629 BFGS: 7 15:37:40 -280.320124 2.081040 BFGS: 8 15:37:40 -280.436641 3.749476 BFGS: 9 15:37:40 -280.568576 1.313431 BFGS: 10 15:37:40 -280.659592 0.898782 BFGS: 11 15:37:41 -280.739000 2.140338 BFGS: 12 15:37:41 -280.800009 0.578640 BFGS: 13 15:37:41 -280.857404 0.425617 BFGS: 14 15:37:41 -280.907979 0.903496 BFGS: 15 15:37:42 -280.949928 0.747112 BFGS: 16 15:37:43 -281.011803 0.525623 BFGS: 17 15:37:44 -281.069192 0.367775 BFGS: 18 15:37:45 -281.112303 0.368756 BFGS: 19 15:37:45 -281.176429 0.356420 BFGS: 20 15:37:46 -281.233447 0.593487 BFGS: 21 15:37:47 -281.286110 0.360285 BFGS: 22 15:37:47 -281.333457 0.391621 BFGS: 23 15:37:48 -281.368099 0.383347 BFGS: 24 15:37:48 -281.395547 0.486080 BFGS: 25 15:37:49 -281.421332 0.478170 BFGS: 26 15:37:49 -281.434544 0.188778 BFGS: 27 15:37:50 -281.452234 0.391931 BFGS: 28 15:37:50 -281.469925 0.476631 BFGS: 29 15:37:50 -281.483817 0.723886 BFGS: 30 15:37:51 -281.511164 0.363302 BFGS: 31 15:37:51 -281.529124 0.593677 BFGS: 32 15:37:52 -281.558972 0.604984 BFGS: 33 15:37:52 -281.584104 0.407600 BFGS: 34 15:37:53 -281.605998 0.357248 BFGS: 35 15:37:53 -281.620592 0.214682 BFGS: 36 15:37:54 -281.630009 0.276574 BFGS: 37 15:37:55 -281.639310 0.205841 BFGS: 38 15:37:55 -281.652173 0.223177 BFGS: 39 15:37:56 -281.661536 0.171203 BFGS: 40 15:37:56 -281.666005 0.134257 BFGS: 41 15:37:57 -281.671118 0.117716 BFGS: 42 15:37:57 -281.677939 0.188230 BFGS: 43 15:37:57 -281.685969 0.230793 BFGS: 44 15:37:58 -281.694140 0.189846 BFGS: 45 15:37:58 -281.701873 0.267303 BFGS: 46 15:37:59 -281.713175 0.200618 BFGS: 47 15:37:59 -281.721213 0.141770 BFGS: 48 15:38:00 -281.728671 0.202029 BFGS: 49 15:38:00 -281.734498 0.215021 BFGS: 50 15:38:00 -281.741080 0.154510 BFGS: 51 15:38:01 -281.744993 0.119868 BFGS: 52 15:38:01 -281.750197 0.119926 BFGS: 53 15:38:01 -281.753555 0.321430 BFGS: 54 15:38:02 -281.759725 0.161611 BFGS: 55 15:38:02 -281.767298 0.203606 BFGS: 56 15:38:03 -281.771244 0.246888 BFGS: 57 15:38:03 -281.774077 0.122143 BFGS: 58 15:38:04 -281.777675 0.231646 BFGS: 59 15:38:04 -281.780429 0.281025 BFGS: 60 15:38:04 -281.783280 0.203931 BFGS: 61 15:38:05 -281.785408 0.084969 BFGS: 62 15:38:05 -281.786901 0.081638 BFGS: 63 15:38:06 -281.789132 0.156163 BFGS: 64 15:38:06 -281.791495 0.181177 BFGS: 65 15:38:07 -281.794201 0.117013 BFGS: 66 15:38:07 -281.797039 0.089087 BFGS: 67 15:38:08 -281.799343 0.106508 BFGS: 68 15:38:08 -281.803971 0.231678 BFGS: 69 15:38:09 -281.808967 0.237280 BFGS: 70 15:38:09 -281.814316 0.236103 BFGS: 71 15:38:10 -281.818638 0.140691 BFGS: 72 15:38:10 -281.822341 0.119604 BFGS: 73 15:38:11 -281.825590 0.076135 BFGS: 74 15:38:11 -281.829099 0.082962 BFGS: 75 15:38:11 -281.832525 0.089579 BFGS: 76 15:38:12 -281.835965 0.109272 BFGS: 77 15:38:12 -281.839322 0.142529 BFGS: 78 15:38:12 -281.842719 0.150496 BFGS: 79 15:38:13 -281.846020 0.160637 BFGS: 80 15:38:13 -281.849260 0.143056 BFGS: 81 15:38:14 -281.853487 0.102678 BFGS: 82 15:38:14 -281.856811 0.102819 BFGS: 83 15:38:15 -281.860118 0.096307 BFGS: 84 15:38:15 -281.863407 0.101559 BFGS: 85 15:38:16 -281.866804 0.104448 BFGS: 86 15:38:16 -281.870167 0.104404 BFGS: 87 15:38:16 -281.873529 0.102091 BFGS: 88 15:38:17 -281.877033 0.098163 BFGS: 89 15:38:17 -281.880180 0.089849 BFGS: 90 15:38:18 -281.883519 0.106664 BFGS: 91 15:38:18 -281.886353 0.074013 BFGS: 92 15:38:19 -281.889639 0.164417 BFGS: 93 15:38:19 -281.891993 0.070467 BFGS: 94 15:38:20 -281.895332 0.210204 BFGS: 95 15:38:20 -281.897057 0.064483 BFGS: 96 15:38:20 -281.900465 0.129514 BFGS: 97 15:38:21 -281.902515 0.151355 BFGS: 98 15:38:21 -281.903568 0.087719 BFGS: 99 15:38:22 -281.904563 0.054609 BFGS: 100 15:38:22 -281.905286 0.102507 BFGS: 101 15:38:23 -281.905843 0.102135 BFGS: 102 15:38:23 -281.906441 0.072449 BFGS: 103 15:38:24 -281.907163 0.042396 BFGS: 104 15:38:24 -281.907066 0.074152 BFGS: 105 15:38:24 -281.908593 0.058231 BFGS: 106 15:38:25 -281.910619 0.041263 BFGS: 107 15:38:25 -281.911211 0.028978 BFGS: 108 15:38:26 -281.911891 0.021761 BFGS: 109 15:38:26 -281.912930 0.025674 BFGS: 110 15:38:26 -281.913123 0.022665 BFGS: 111 15:38:27 -281.913142 0.035316 BFGS: 112 15:38:27 -281.913136 0.055568 BFGS: 113 15:38:28 -281.913165 0.064051 BFGS: 114 15:38:28 -281.913289 0.051337 BFGS: 115 15:38:29 -281.913505 0.033907 BFGS: 116 15:38:29 -281.913750 0.036222 BFGS: 117 15:38:30 -281.913978 0.038755 BFGS: 118 15:38:30 -281.914121 0.027635 BFGS: 119 15:38:31 -281.914163 0.017849 BFGS: 120 15:38:31 -281.914150 0.012478 BFGS: 121 15:38:32 -281.914116 0.012710 BFGS: 122 15:38:32 -281.914089 0.013906 BFGS: 123 15:38:32 -281.914094 0.012823 BFGS: 124 15:38:33 -281.914130 0.014310 BFGS: 125 15:38:34 -281.914185 0.011367 BFGS: 126 15:38:34 -281.914255 0.009886 BFGS: 127 15:38:34 -281.914325 0.019015 BFGS: 128 15:38:35 -281.914392 0.031276 BFGS: 129 15:38:36 -281.914450 0.036142 BFGS: 130 15:38:36 -281.914494 0.026473 BFGS: 131 15:38:37 -281.914520 0.009433 BFGS: 132 15:38:37 -281.914539 0.012137 BFGS: 133 15:38:37 -281.914563 0.022959 BFGS: 134 15:38:38 -281.914606 0.033851 BFGS: 135 15:38:38 -281.914683 0.041430 BFGS: 136 15:38:39 -281.914805 0.040855 BFGS: 137 15:38:39 -281.914952 0.032282 BFGS: 138 15:38:39 -281.915076 0.017402 BFGS: 139 15:38:40 -281.915125 0.035687 BFGS: 140 15:38:40 -281.915084 0.037954 BFGS: 141 15:38:40 -281.915003 0.022883 BFGS: 142 15:38:41 -281.914935 0.007318 BFGS: 143 15:38:41 -281.914882 0.008938 BFGS: 144 15:38:41 -281.914823 0.018948 BFGS: 145 15:38:42 -281.914773 0.024345 BFGS: 146 15:38:42 -281.914766 0.019640 BFGS: 147 15:38:42 -281.914808 0.008484 BFGS: 148 15:38:42 -281.914863 0.003549 BFGS: 149 15:38:43 -281.914913 0.007738 BFGS: 150 15:38:43 -281.914955 0.009190 BFGS: 151 15:38:44 -281.914975 0.008862 BFGS: 152 15:38:44 -281.914959 0.007045 BFGS: 153 15:38:44 -281.914923 0.004152 BFGS: 154 15:38:45 -281.914899 0.002649 BFGS: 155 15:38:45 -281.914895 0.002260 BFGS: 156 15:38:45 -281.914910 0.002379 BFGS: 157 15:38:46 -281.914938 0.002373 BFGS: 158 15:38:46 -281.914960 0.001799 BFGS: 159 15:38:46 -281.914971 0.001820 BFGS: 160 15:38:47 -281.914978 0.001862 BFGS: 161 15:38:47 -281.914986 0.004456 BFGS: 162 15:38:48 -281.914997 0.008472 BFGS: 163 15:38:48 -281.915014 0.013206 BFGS: 164 15:38:48 -281.915038 0.015588 BFGS: 165 15:38:49 -281.915060 0.011404 BFGS: 166 15:38:49 -281.915069 0.003917 BFGS: 167 15:38:50 -281.915069 0.000455 BFGS: 168 15:38:50 -281.915069 0.000075 BFGS: 169 15:38:50 -281.915070 0.000031 BFGS: 170 15:38:51 -281.915070 0.000009 BFGS: 171 15:38:51 -281.915070 0.000001 BFGS: 172 15:38:52 -281.915070 0.000000 BFGS: 173 15:38:52 -281.915070 0.000000 BFGS: 174 15:38:52 -281.915070 0.000000 BFGS: 175 15:38:53 -281.915070 0.000000 BFGS: 176 15:38:53 -281.915070 0.000000 BFGS: 177 15:38:53 -281.915070 0.000000 BFGS: 178 15:38:53 -281.915070 0.000000 BFGS: 179 15:38:54 -281.915070 0.000000 BFGS: 180 15:38:54 -281.915070 0.000000 BFGS: 181 15:38:54 -281.915070 0.000000 BFGS: 182 15:38:55 -281.915070 0.000000 BFGS: 183 15:38:55 -281.915070 0.000000 BFGS: 184 15:38:55 -281.915070 0.000000 BFGS: 185 15:38:56 -281.915070 0.000000 BFGS: 186 15:38:56 -281.915070 0.000000 BFGS: 187 15:38:56 -281.915070 0.000000 BFGS: 188 15:38:57 -281.915070 0.000000 BFGS: 189 15:38:57 -281.915070 0.000000 BFGS: 190 15:38:58 -281.915070 0.000000 BFGS: 191 15:38:58 -281.915070 0.000000 BFGS: 192 15:38:59 -281.915070 0.000000 BFGS: 193 15:38:59 -281.915070 0.000000 BFGS: 194 15:38:59 -281.915070 0.000000 BFGS: 195 15:39:00 -281.915070 0.000000 Minimization converged after 195 steps. Maximum force component: 7.247687488937814e-09 eV/Angstrom Maximum stress component: 4.54376084636146e-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', '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'] basis = [[0.90455776 0.53716961 0.79405754] [0.09544224 0.03716961 0.70594246] [0.09544224 0.46283039 0.20594246] [0.90455776 0.96283039 0.29405754] [0.14365846 0.1834312 0.97934863] [0.85634154 0.6834312 0.52065137] [0.85634154 0.8165688 0.02065137] [0.14365846 0.3165688 0.47934863] [0.07540283 0.29387776 0.71948062] [0.92459717 0.79387776 0.78051938] [0.92459717 0.70612224 0.28051938] [0.07540283 0.20612224 0.21948062] [0.20597587 0.40139855 0.01099288] [0.79402413 0.90139855 0.48900712] [0.79402413 0.59860145 0.98900712] [0.20597587 0.09860145 0.51099288] [0.57943441 0.13271316 0.58789308] [0.42056559 0.63271316 0.91210692] [0.42056559 0.86728684 0.41210692] [0.57943441 0.36728684 0.08789308] [0.57185638 0.92063195 0.69140766] [0.42814362 0.42063195 0.80859234] [0.42814362 0.07936805 0.30859234] [0.57185638 0.57936805 0.19140766] [0.80755134 0.51116837 0.56634174] [0.19244866 0.01116837 0.93365826] [0.19244866 0.48883163 0.43365826] [0.80755134 0.98883163 0.06634174] [0.52112522 0.31275344 0.42046005] [0.47887478 0.81275344 0.07953995] [0.47887478 0.68724656 0.57953995] [0.52112522 0.18724656 0.92046005] [0.73583098 0.14123965 0.86792294] [0.26416902 0.64123965 0.63207706] [0.26416902 0.85876035 0.13207706] [0.73583098 0.35876035 0.36792294] [0.39987816 0.1778397 0.38408362] [0.60012184 0.6778397 0.11591638] [0.60012184 0.8221603 0.61591638] [0.39987816 0.3221603 0.88408362] [0.78867813 0.36756078 0.51995101] [0.21132187 0.86756078 0.98004899] [0.21132187 0.63243922 0.48004899] [0.78867813 0.13243922 0.01995101] [0.52063799 0.42860883 0.16219038] [0.47936201 0.92860883 0.33780962] [0.47936201 0.57139117 0.83780962] [0.52063799 0.07139117 0.66219038]] cellpar = Cell([[9.23898676459744, -1.559168609955122e-19, -0.11850587238835289], [-1.6526561004384876e-19, 10.603727830851048, 2.0785300832570634e-18], [-11.277731131520197, 1.5454530010779457e-18, 6.965506734582805]]) forces = [[-9.12655224e-10 -2.50267103e-10 -8.86023829e-10] [ 9.12655224e-10 -2.50267103e-10 8.86023829e-10] [ 9.12655224e-10 2.50267103e-10 8.86023829e-10] [-9.12655224e-10 2.50267103e-10 -8.86023829e-10] [-1.36417978e-10 3.19452483e-10 -4.58445236e-11] [ 1.36417978e-10 3.19452483e-10 4.58445236e-11] [ 1.36417978e-10 -3.19452483e-10 4.58445236e-11] [-1.36417978e-10 -3.19452483e-10 -4.58445236e-11] [-1.86238721e-09 -1.56502914e-09 -3.36478863e-11] [ 1.86238721e-09 -1.56502914e-09 3.36478863e-11] [ 1.86238721e-09 1.56502914e-09 3.36478863e-11] [-1.86238721e-09 1.56502914e-09 -3.36478863e-11] [ 1.35107783e-10 6.17141044e-10 -4.16522300e-10] [-1.35107783e-10 6.17141044e-10 4.16522300e-10] [-1.35107783e-10 -6.17141044e-10 4.16522300e-10] [ 1.35107783e-10 -6.17141044e-10 -4.16522300e-10] [-3.19797035e-10 -9.08371924e-10 -1.31580833e-09] [ 3.19797035e-10 -9.08371924e-10 1.31580833e-09] [ 3.19797035e-10 9.08371924e-10 1.31580833e-09] [-3.19797035e-10 9.08371924e-10 -1.31580833e-09] [-5.42803354e-10 -5.20746757e-10 1.24790944e-09] [ 5.42803354e-10 -5.20746757e-10 -1.24790944e-09] [ 5.42803354e-10 5.20746757e-10 -1.24790944e-09] [-5.42803354e-10 5.20746757e-10 1.24790944e-09] [ 9.21911832e-10 1.26831469e-10 1.14747662e-09] [-9.21911832e-10 1.26831469e-10 -1.14747662e-09] [-9.21911832e-10 -1.26831469e-10 -1.14747662e-09] [ 9.21911832e-10 -1.26831469e-10 1.14747662e-09] [ 2.35123339e-09 -1.81401382e-09 7.57060636e-10] [-2.35123339e-09 -1.81401382e-09 -7.57060636e-10] [-2.35123339e-09 1.81401382e-09 -7.57060636e-10] [ 2.35123339e-09 1.81401382e-09 7.57060636e-10] [-2.50484445e-10 -1.22326454e-10 2.36772559e-09] [ 2.50484445e-10 -1.22326454e-10 -2.36772559e-09] [ 2.50484445e-10 1.22326454e-10 -2.36772559e-09] [-2.50484445e-10 1.22326454e-10 2.36772559e-09] [ 2.73188899e-09 4.13987798e-09 3.58811554e-09] [-2.73188899e-09 4.13987798e-09 -3.58811554e-09] [-2.73188899e-09 -4.13987798e-09 -3.58811554e-09] [ 2.73188899e-09 -4.13987798e-09 3.58811554e-09] [-3.51838179e-09 6.21139981e-10 -7.24768749e-09] [ 3.51838179e-09 6.21139981e-10 7.24768749e-09] [ 3.51838179e-09 -6.21139981e-10 7.24768749e-09] [-3.51838179e-09 -6.21139981e-10 -7.24768749e-09] [-1.40036089e-09 -3.16160184e-09 1.60718165e-09] [ 1.40036089e-09 -3.16160184e-09 -1.60718165e-09] [ 1.40036089e-09 3.16160184e-09 -1.60718165e-09] [-1.40036089e-09 3.16160184e-09 1.60718165e-09]] stress = [ 4.81202521e-12 -4.54376085e-11 1.17931679e-11 1.00897838e-26 3.38482760e-12 6.61469924e-31] energy per atom = -5.792166437282449 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0