element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 17:12:32 -316.404888 2.779404 BFGS: 1 17:12:32 -297.489361 53.491413 BFGS: 2 17:12:32 -316.779160 2.890872 BFGS: 3 17:12:33 -317.021556 3.535774 BFGS: 4 17:12:33 -317.702147 1.209590 BFGS: 5 17:12:34 -317.722875 1.305780 BFGS: 6 17:12:35 -317.753067 0.675515 BFGS: 7 17:12:35 -317.804466 0.326076 BFGS: 8 17:12:36 -317.842236 0.281692 BFGS: 9 17:12:36 -317.882278 0.261635 BFGS: 10 17:12:37 -317.915116 0.251640 BFGS: 11 17:12:38 -317.947410 0.285353 BFGS: 12 17:12:38 -317.982382 0.351833 BFGS: 13 17:12:39 -318.014701 0.380954 BFGS: 14 17:12:40 -318.035797 0.586430 BFGS: 15 17:12:41 -318.058065 0.467416 BFGS: 16 17:12:42 -318.073108 0.465960 BFGS: 17 17:12:42 -318.095526 0.192986 BFGS: 18 17:12:43 -318.110274 0.075275 BFGS: 19 17:12:43 -318.117252 0.271964 BFGS: 20 17:12:45 -318.121970 0.393183 BFGS: 21 17:12:45 -318.130038 0.501761 BFGS: 22 17:12:46 -318.141729 0.493398 BFGS: 23 17:12:46 -318.154804 0.395067 BFGS: 24 17:12:47 -318.168395 0.263553 BFGS: 25 17:12:47 -318.181499 0.152558 BFGS: 26 17:12:48 -318.193795 0.124979 BFGS: 27 17:12:49 -318.205306 0.145818 BFGS: 28 17:12:49 -318.216481 0.166538 BFGS: 29 17:12:50 -318.227041 0.227998 BFGS: 30 17:12:50 -318.234399 0.116224 BFGS: 31 17:12:51 -318.237636 0.121780 BFGS: 32 17:12:51 -318.237749 0.120737 BFGS: 33 17:12:52 -318.238680 0.123411 BFGS: 34 17:12:52 -318.239867 0.117422 BFGS: 35 17:12:53 -318.230617 0.195460 BFGS: 36 17:12:53 -318.242515 0.102378 BFGS: 37 17:12:54 -318.244268 0.098986 BFGS: 38 17:12:55 -318.249993 0.080784 BFGS: 39 17:12:55 -318.253329 0.103257 BFGS: 40 17:12:55 -318.256783 0.106247 BFGS: 41 17:12:56 -318.259319 0.065987 BFGS: 42 17:12:56 -318.260575 0.052861 BFGS: 43 17:12:57 -318.262139 0.055704 BFGS: 44 17:12:58 -318.265288 0.121590 BFGS: 45 17:12:59 -318.270265 0.193129 BFGS: 46 17:13:00 -318.274955 0.231424 BFGS: 47 17:13:02 -318.279516 0.252799 BFGS: 48 17:13:03 -318.283827 0.284575 BFGS: 49 17:13:03 -318.288144 0.290748 BFGS: 50 17:13:04 -318.292287 0.294120 BFGS: 51 17:13:05 -318.296293 0.290079 BFGS: 52 17:13:05 -318.300122 0.283854 BFGS: 53 17:13:06 -318.303789 0.274744 BFGS: 54 17:13:06 -318.307289 0.264253 BFGS: 55 17:13:06 -318.310628 0.252201 BFGS: 56 17:13:07 -318.313804 0.239096 BFGS: 57 17:13:07 -318.316814 0.224838 BFGS: 58 17:13:08 -318.319650 0.209636 BFGS: 59 17:13:08 -318.322300 0.193418 BFGS: 60 17:13:09 -318.324747 0.176308 BFGS: 61 17:13:09 -318.326970 0.158256 BFGS: 62 17:13:10 -318.328939 0.139392 BFGS: 63 17:13:10 -318.330622 0.119704 BFGS: 64 17:13:10 -318.331974 0.099409 BFGS: 65 17:13:11 -318.332938 0.078590 BFGS: 66 17:13:11 -318.333433 0.060551 BFGS: 67 17:13:11 -318.333333 0.056350 BFGS: 68 17:13:11 -318.332374 0.051004 BFGS: 69 17:13:12 -318.330903 0.044396 BFGS: 70 17:13:12 -318.330147 0.038186 BFGS: 71 17:13:12 -318.329356 0.026773 BFGS: 72 17:13:12 -318.329512 0.065488 BFGS: 73 17:13:12 -318.330073 0.059393 BFGS: 74 17:13:12 -318.330001 0.056967 BFGS: 75 17:13:12 -318.329183 0.051752 BFGS: 76 17:13:12 -318.328622 0.162313 BFGS: 77 17:13:12 -318.327130 0.095178 BFGS: 78 17:13:12 -318.326829 0.132406 BFGS: 79 17:13:13 -318.326718 0.046386 BFGS: 80 17:13:13 -318.326916 0.019423 BFGS: 81 17:13:13 -318.327053 0.014322 BFGS: 82 17:13:13 -318.327129 0.014283 BFGS: 83 17:13:13 -318.327174 0.014472 BFGS: 84 17:13:13 -318.327228 0.021940 BFGS: 85 17:13:13 -318.327254 0.016653 BFGS: 86 17:13:13 -318.327484 0.014516 BFGS: 87 17:13:13 -318.327720 0.026805 BFGS: 88 17:13:13 -318.328044 0.038468 BFGS: 89 17:13:13 -318.328296 0.034151 BFGS: 90 17:13:13 -318.328291 0.014316 BFGS: 91 17:13:13 -318.328152 0.001470 BFGS: 92 17:13:13 -318.328094 0.000554 BFGS: 93 17:13:13 -318.328088 0.000152 BFGS: 94 17:13:13 -318.328088 0.000032 BFGS: 95 17:13:13 -318.328088 0.000004 BFGS: 96 17:13:13 -318.328088 0.000000 BFGS: 97 17:13:13 -318.328088 0.000000 BFGS: 98 17:13:13 -318.328088 0.000000 BFGS: 99 17:13:13 -318.328088 0.000000 Minimization converged after 99 steps. Maximum force component: 4.255164793944205e-09 eV/Angstrom Maximum stress component: 4.1079266453100477e-11 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 = [[7.32219884e-01 0.00000000e+00 0.00000000e+00] [2.67780116e-01 0.00000000e+00 1.53284463e-35] [1.00000000e+00 2.67780116e-01 7.33524974e-35] [1.00000000e+00 7.32219884e-01 2.93409989e-34] [2.32219884e-01 5.00000000e-01 5.00000000e-01] [7.67780116e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.67780116e-01 5.00000000e-01] [5.00000000e-01 2.32219884e-01 5.00000000e-01] [3.50239639e-01 3.50239639e-01 2.51961063e-01] [6.49760361e-01 6.49760361e-01 2.51961063e-01] [3.50239639e-01 6.49760361e-01 7.48038937e-01] [6.49760361e-01 3.50239639e-01 7.48038937e-01] [8.50239639e-01 8.50239639e-01 7.51961063e-01] [1.49760361e-01 1.49760361e-01 7.51961063e-01] [8.50239639e-01 1.49760361e-01 2.48038937e-01] [1.49760361e-01 8.50239639e-01 2.48038937e-01] [5.71385771e-01 8.30780228e-01 8.11845514e-01] [4.28614229e-01 1.69219772e-01 8.11845514e-01] [8.30780228e-01 4.28614229e-01 1.88154486e-01] [1.69219772e-01 5.71385771e-01 1.88154486e-01] [4.28614229e-01 8.30780228e-01 1.88154486e-01] [5.71385771e-01 1.69219772e-01 1.88154486e-01] [1.69219772e-01 4.28614229e-01 8.11845514e-01] [8.30780228e-01 5.71385771e-01 8.11845514e-01] [7.13857710e-02 3.30780228e-01 3.11845514e-01] [9.28614229e-01 6.69219772e-01 3.11845514e-01] [3.30780228e-01 9.28614229e-01 6.88154486e-01] [6.69219772e-01 7.13857710e-02 6.88154486e-01] [9.28614229e-01 3.30780228e-01 6.88154486e-01] [7.13857710e-02 6.69219772e-01 6.88154486e-01] [6.69219772e-01 9.28614229e-01 3.11845514e-01] [3.30780228e-01 7.13857710e-02 3.11845514e-01] [4.39489163e-01 7.92713552e-01 6.87956887e-01] [5.60510837e-01 2.07286448e-01 6.87956887e-01] [7.92713552e-01 5.60510837e-01 3.12043113e-01] [2.07286448e-01 4.39489163e-01 3.12043113e-01] [5.60510837e-01 7.92713552e-01 3.12043113e-01] [4.39489163e-01 2.07286448e-01 3.12043113e-01] [2.07286448e-01 5.60510837e-01 6.87956887e-01] [7.92713552e-01 4.39489163e-01 6.87956887e-01] [9.39489163e-01 2.92713552e-01 1.87956887e-01] [6.05108367e-02 7.07286448e-01 1.87956887e-01] [2.92713552e-01 6.05108367e-02 8.12043113e-01] [7.07286448e-01 9.39489163e-01 8.12043113e-01] [6.05108367e-02 2.92713552e-01 8.12043113e-01] [9.39489163e-01 7.07286448e-01 8.12043113e-01] [7.07286448e-01 6.05108367e-02 1.87956887e-01] [2.92713552e-01 9.39489163e-01 1.87956887e-01]] cellpar = Cell([[9.14015387968434, 4.86243143210199e-36, -7.369538347506046e-37], [4.653212004837325e-35, 9.140153879684338, 1.2661470406942668e-18], [1.983524259596676e-35, 1.1170523888813191e-18, 7.876745905287219]]) forces = [[-2.00141961e-10 -9.01288758e-31 1.60122273e-47] [ 2.00141961e-10 -3.60515503e-30 -1.66364860e-47] [ 1.01891389e-45 2.00141961e-10 3.08316518e-29] [ 9.01288758e-31 -2.00141961e-10 -2.77248234e-29] [-2.00141961e-10 9.01288758e-31 1.62619308e-47] [ 2.00141961e-10 -1.80257752e-30 -1.63867825e-47] [ 1.01891389e-45 2.00141961e-10 3.39384803e-29] [ 4.05579941e-30 -2.00141961e-10 -2.77248234e-29] [-3.57614217e-12 -3.57614217e-12 -4.26281220e-11] [ 3.57614217e-12 3.57614217e-12 -4.26281220e-11] [-3.57614217e-12 3.57614217e-12 4.26281220e-11] [ 3.57614217e-12 -3.57614217e-12 4.26281220e-11] [-3.57614217e-12 -3.57614217e-12 -4.26281220e-11] [ 3.57614217e-12 3.57614217e-12 -4.26281220e-11] [-3.57614217e-12 3.57614217e-12 4.26281220e-11] [ 3.57614217e-12 -3.57614217e-12 4.26281220e-11] [ 3.23620190e-10 -1.45330652e-10 2.86520246e-10] [-3.23620190e-10 1.45330652e-10 2.86520246e-10] [-1.45330652e-10 -3.23620190e-10 -2.86520246e-10] [ 1.45330652e-10 3.23620190e-10 -2.86520246e-10] [-3.23620190e-10 -1.45330652e-10 -2.86520246e-10] [ 3.23620190e-10 1.45330652e-10 -2.86520246e-10] [ 1.45330652e-10 -3.23620190e-10 2.86520246e-10] [-1.45330652e-10 3.23620190e-10 2.86520246e-10] [ 3.23620190e-10 -1.45330652e-10 2.86520246e-10] [-3.23620190e-10 1.45330652e-10 2.86520246e-10] [-1.45330652e-10 -3.23620190e-10 -2.86520246e-10] [ 1.45330652e-10 3.23620190e-10 -2.86520246e-10] [-3.23620190e-10 -1.45330652e-10 -2.86520246e-10] [ 3.23620190e-10 1.45330652e-10 -2.86520246e-10] [ 1.45330652e-10 -3.23620190e-10 2.86520246e-10] [-1.45330652e-10 3.23620190e-10 2.86520246e-10] [-1.78189431e-09 -4.25516479e-09 -2.94582639e-09] [ 1.78189431e-09 4.25516479e-09 -2.94582639e-09] [-4.25516479e-09 1.78189431e-09 2.94582639e-09] [ 4.25516479e-09 -1.78189431e-09 2.94582639e-09] [ 1.78189431e-09 -4.25516479e-09 2.94582639e-09] [-1.78189431e-09 4.25516479e-09 2.94582639e-09] [ 4.25516479e-09 1.78189431e-09 -2.94582639e-09] [-4.25516479e-09 -1.78189431e-09 -2.94582639e-09] [-1.78189431e-09 -4.25516479e-09 -2.94582639e-09] [ 1.78189431e-09 4.25516479e-09 -2.94582639e-09] [-4.25516479e-09 1.78189431e-09 2.94582639e-09] [ 4.25516479e-09 -1.78189431e-09 2.94582639e-09] [ 1.78189431e-09 -4.25516479e-09 2.94582639e-09] [-1.78189431e-09 4.25516479e-09 2.94582639e-09] [ 4.25516479e-09 1.78189431e-09 -2.94582639e-09] [-4.25516479e-09 -1.78189431e-09 -2.94582639e-09]] stress = [-4.10792665e-11 -4.10792665e-11 1.32970999e-11 1.07033330e-27 -4.10895475e-33 -4.17263107e-49] energy per atom = -6.535822056831424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0