element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 16:25:19 -283.330879 17.579279 BFGS: 1 16:25:19 -290.874892 65.634875 BFGS: 2 16:25:19 -300.306917 17.552779 BFGS: 3 16:25:19 -307.118519 2.812368 BFGS: 4 16:25:19 -306.237251 17.864569 BFGS: 5 16:25:19 -308.286768 14.841615 BFGS: 6 16:25:19 -309.319006 2.958045 BFGS: 7 16:25:19 -309.617950 1.591655 BFGS: 8 16:25:19 -309.725063 1.987759 BFGS: 9 16:25:19 -310.031455 3.491997 BFGS: 10 16:25:19 -310.216518 2.408973 BFGS: 11 16:25:19 -310.259019 0.650991 BFGS: 12 16:25:19 -310.271108 0.493872 BFGS: 13 16:25:19 -310.281155 0.770809 BFGS: 14 16:25:19 -310.293241 0.988037 BFGS: 15 16:25:19 -310.305220 0.797547 BFGS: 16 16:25:19 -310.320298 0.464999 BFGS: 17 16:25:20 -310.346311 0.882605 BFGS: 18 16:25:20 -310.367997 1.417092 BFGS: 19 16:25:20 -310.389446 1.749263 BFGS: 20 16:25:20 -310.410577 1.948382 BFGS: 21 16:25:20 -310.431491 2.061362 BFGS: 22 16:25:20 -310.451994 2.116862 BFGS: 23 16:25:20 -310.472024 2.132043 BFGS: 24 16:25:20 -310.491485 2.118752 BFGS: 25 16:25:20 -310.510333 2.084391 BFGS: 26 16:25:20 -310.528524 2.034217 BFGS: 27 16:25:20 -310.546035 1.971478 BFGS: 28 16:25:20 -310.562840 1.898431 BFGS: 29 16:25:21 -310.578923 1.816402 BFGS: 30 16:25:21 -310.594266 1.726258 BFGS: 31 16:25:21 -310.608851 1.628434 BFGS: 32 16:25:21 -310.622660 1.523156 BFGS: 33 16:25:21 -310.635674 1.410466 BFGS: 34 16:25:21 -310.647873 1.290329 BFGS: 35 16:25:21 -310.659238 1.162657 BFGS: 36 16:25:21 -310.669751 1.030398 BFGS: 37 16:25:21 -310.679395 0.891605 BFGS: 38 16:25:22 -310.688159 0.745315 BFGS: 39 16:25:22 -310.696039 0.591665 BFGS: 40 16:25:23 -310.702852 0.430983 BFGS: 41 16:25:23 -310.708580 0.249110 BFGS: 42 16:25:24 -310.713590 0.140007 BFGS: 43 16:25:24 -310.718180 0.186976 BFGS: 44 16:25:24 -310.721996 0.413431 BFGS: 45 16:25:25 -310.726120 0.655952 BFGS: 46 16:25:25 -310.731215 0.910495 BFGS: 47 16:25:26 -310.738883 1.149651 BFGS: 48 16:25:26 -310.747593 1.160778 BFGS: 49 16:25:27 -310.754466 0.862981 BFGS: 50 16:25:27 -310.759278 0.484825 BFGS: 51 16:25:28 -310.765100 0.374266 BFGS: 52 16:25:28 -310.773908 0.504663 BFGS: 53 16:25:28 -310.780265 0.517254 BFGS: 54 16:25:28 -310.784822 0.436681 BFGS: 55 16:25:29 -310.788085 0.326257 BFGS: 56 16:25:29 -310.790594 0.200352 BFGS: 57 16:25:29 -310.792333 0.084492 BFGS: 58 16:25:29 -310.792977 0.096980 BFGS: 59 16:25:29 -310.793482 0.097708 BFGS: 60 16:25:30 -310.793405 0.072565 BFGS: 61 16:25:30 -310.793228 0.053452 BFGS: 62 16:25:30 -310.793188 0.031161 BFGS: 63 16:25:30 -310.793230 0.012285 BFGS: 64 16:25:31 -310.793361 0.026530 BFGS: 65 16:25:31 -310.793497 0.032265 BFGS: 66 16:25:31 -310.793627 0.024828 BFGS: 67 16:25:32 -310.793695 0.012534 BFGS: 68 16:25:32 -310.793669 0.035337 BFGS: 69 16:25:32 -310.793519 0.054922 BFGS: 70 16:25:33 -310.793343 0.050667 BFGS: 71 16:25:33 -310.793178 0.029514 BFGS: 72 16:25:33 -310.793093 0.023239 BFGS: 73 16:25:33 -310.793096 0.032776 BFGS: 74 16:25:34 -310.793157 0.027991 BFGS: 75 16:25:34 -310.793199 0.015216 BFGS: 76 16:25:34 -310.793220 0.012085 BFGS: 77 16:25:34 -310.793201 0.024033 BFGS: 78 16:25:34 -310.793146 0.029361 BFGS: 79 16:25:34 -310.793066 0.024506 BFGS: 80 16:25:34 -310.792994 0.015600 BFGS: 81 16:25:34 -310.792945 0.017894 BFGS: 82 16:25:34 -310.792937 0.023018 BFGS: 83 16:25:34 -310.792962 0.016851 BFGS: 84 16:25:34 -310.792989 0.006087 BFGS: 85 16:25:34 -310.792995 0.000868 BFGS: 86 16:25:35 -310.792994 0.000180 BFGS: 87 16:25:35 -310.792993 0.000097 BFGS: 88 16:25:35 -310.792993 0.000047 BFGS: 89 16:25:35 -310.792993 0.000031 BFGS: 90 16:25:35 -310.792992 0.000022 BFGS: 91 16:25:35 -310.792992 0.000008 BFGS: 92 16:25:35 -310.792992 0.000002 BFGS: 93 16:25:35 -310.792992 0.000002 BFGS: 94 16:25:35 -310.792992 0.000001 BFGS: 95 16:25:35 -310.792992 0.000001 BFGS: 96 16:25:35 -310.792992 0.000001 BFGS: 97 16:25:35 -310.792992 0.000000 BFGS: 98 16:25:35 -310.792992 0.000000 BFGS: 99 16:25:35 -310.792992 0.000000 BFGS: 100 16:25:35 -310.792992 0.000000 BFGS: 101 16:25:35 -310.792992 0.000000 BFGS: 102 16:25:36 -310.792992 0.000000 BFGS: 103 16:25:36 -310.792992 0.000000 BFGS: 104 16:25:36 -310.792992 0.000000 BFGS: 105 16:25:36 -310.792992 0.000000 BFGS: 106 16:25:36 -310.792992 0.000000 BFGS: 107 16:25:36 -310.792992 0.000000 BFGS: 108 16:25:36 -310.792992 0.000000 BFGS: 109 16:25:36 -310.792992 0.000000 BFGS: 110 16:25:36 -310.792992 0.000000 Minimization converged after 110 steps. Maximum force component: 5.885752743913973e-09 eV/Angstrom Maximum stress component: 1.054907909895326e-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 = [[5.00000000e-01 7.02776800e-01 5.00000000e-01] [5.00000000e-01 2.97223200e-01 5.00000000e-01] [7.97223200e-01 1.00000000e+00 5.00000000e-01] [2.02776800e-01 3.18411963e-12 5.00000000e-01] [3.18611804e-12 7.97223200e-01 5.00000000e-01] [1.00000000e+00 2.02776800e-01 5.00000000e-01] [7.02776800e-01 5.00000000e-01 5.00000000e-01] [2.97223200e-01 5.00000000e-01 5.00000000e-01] [8.29651356e-01 1.70348644e-01 8.96158651e-01] [1.70348644e-01 8.29651356e-01 8.96158651e-01] [3.29651356e-01 3.29651356e-01 8.96158651e-01] [6.70348644e-01 6.70348644e-01 8.96158651e-01] [6.70348644e-01 3.29651356e-01 1.03841349e-01] [3.29651356e-01 6.70348644e-01 1.03841349e-01] [1.70348644e-01 1.70348644e-01 1.03841349e-01] [8.29651356e-01 8.29651356e-01 1.03841349e-01] [5.00000000e-01 8.17538336e-01 1.26440841e-11] [5.00000000e-01 1.82461664e-01 1.26440843e-11] [6.82461664e-01 4.83376865e-12 1.26440841e-11] [3.17538336e-01 1.00000000e+00 1.26440843e-11] [1.00000000e+00 6.82461664e-01 1.00000000e+00] [4.83399435e-12 3.17538336e-01 1.00000000e+00] [8.17538336e-01 5.00000000e-01 1.00000000e+00] [1.82461664e-01 5.00000000e-01 1.00000000e+00] [6.53811688e-01 1.53811688e-01 5.00000000e-01] [3.46188312e-01 8.46188312e-01 5.00000000e-01] [3.46188312e-01 1.53811688e-01 5.00000000e-01] [6.53811688e-01 8.46188312e-01 5.00000000e-01] [8.46188312e-01 3.46188312e-01 5.00000000e-01] [1.53811688e-01 6.53811688e-01 5.00000000e-01] [1.53811688e-01 3.46188312e-01 5.00000000e-01] [8.46188312e-01 6.53811688e-01 5.00000000e-01] [5.87544795e-01 7.63236320e-01 7.49533594e-01] [4.12455205e-01 2.36763680e-01 7.49533594e-01] [7.36763680e-01 8.75447954e-02 7.49533594e-01] [2.63236320e-01 9.12455205e-01 7.49533594e-01] [9.12455205e-01 7.36763680e-01 2.50466406e-01] [8.75447954e-02 2.63236320e-01 2.50466406e-01] [7.63236320e-01 4.12455205e-01 2.50466406e-01] [2.36763680e-01 5.87544795e-01 2.50466406e-01] [5.87544795e-01 2.36763680e-01 2.50466406e-01] [4.12455205e-01 7.63236320e-01 2.50466406e-01] [2.63236320e-01 8.75447954e-02 2.50466406e-01] [7.36763680e-01 9.12455205e-01 2.50466406e-01] [9.12455205e-01 2.63236320e-01 7.49533594e-01] [8.75447954e-02 7.36763680e-01 7.49533594e-01] [2.36763680e-01 4.12455205e-01 7.49533594e-01] [7.63236320e-01 5.87544795e-01 7.49533594e-01]] cellpar = Cell([[11.930096339390053, 8.404195484920506e-18, 9.15706669193489e-36], [-8.404195484920517e-18, 11.930096339390035, 5.362685577446128e-20], [1.6929470481270429e-37, 2.1852205650078025e-20, 4.207225176062422]]) forces = [[ 3.03459739e-10 -1.84813560e-10 2.90486762e-10] [-3.03459739e-10 1.84813560e-10 2.90486762e-10] [ 1.84813560e-10 3.03459739e-10 2.90486762e-10] [-1.84813560e-10 -3.03459739e-10 2.90486762e-10] [-3.03459739e-10 1.84813560e-10 -2.90486762e-10] [ 3.03459739e-10 -1.84813560e-10 -2.90486762e-10] [-1.84813560e-10 -3.03459739e-10 -2.90486762e-10] [ 1.84813560e-10 3.03459739e-10 -2.90486762e-10] [-1.47446355e-10 3.54644743e-10 -1.76960587e-10] [ 1.47446355e-10 -3.54644743e-10 -1.76960587e-10] [-3.54644743e-10 -1.47446355e-10 -1.76960587e-10] [ 3.54644743e-10 1.47446355e-10 -1.76960587e-10] [ 1.47446355e-10 -3.54644743e-10 1.76960587e-10] [-1.47446355e-10 3.54644743e-10 1.76960587e-10] [ 3.54644743e-10 1.47446355e-10 1.76960587e-10] [-3.54644743e-10 -1.47446355e-10 1.76960587e-10] [-3.45614304e-10 2.86388833e-09 -3.28343595e-10] [ 3.45614304e-10 -2.86388833e-09 -3.28343595e-10] [-2.86388833e-09 -3.45614304e-10 -3.28343595e-10] [ 2.86388833e-09 3.45614304e-10 -3.28343595e-10] [ 3.45614304e-10 -2.86388833e-09 3.28343595e-10] [-3.45614304e-10 2.86388833e-09 3.28343595e-10] [ 2.86388833e-09 3.45614304e-10 3.28343595e-10] [-2.86388833e-09 -3.45614304e-10 3.28343595e-10] [-3.72504771e-10 -5.76295935e-10 -2.94614522e-11] [ 3.72504771e-10 5.76295935e-10 -2.94614522e-11] [ 5.76295935e-10 -3.72504771e-10 -2.94614522e-11] [-5.76295935e-10 3.72504771e-10 -2.94614522e-11] [ 3.72504771e-10 5.76295935e-10 2.94614522e-11] [-3.72504771e-10 -5.76295935e-10 2.94614522e-11] [-5.76295935e-10 3.72504771e-10 2.94614522e-11] [ 5.76295935e-10 -3.72504771e-10 2.94614522e-11] [ 5.88575274e-09 -4.32596033e-09 -1.68904929e-10] [-5.88575274e-09 4.32596033e-09 -1.68904929e-10] [ 4.32596033e-09 5.88575274e-09 -1.68904929e-10] [-4.32596033e-09 -5.88575274e-09 -1.68904929e-10] [-5.88575274e-09 4.32596033e-09 1.68904929e-10] [ 5.88575274e-09 -4.32596033e-09 1.68904929e-10] [-4.32596033e-09 -5.88575274e-09 1.68904929e-10] [ 4.32596033e-09 5.88575274e-09 1.68904929e-10] [ 5.78749767e-09 4.30457321e-09 3.65024499e-10] [-5.78749767e-09 -4.30457321e-09 3.65024499e-10] [-4.30457321e-09 5.78749767e-09 3.65024499e-10] [ 4.30457321e-09 -5.78749767e-09 3.65024499e-10] [-5.78749767e-09 -4.30457321e-09 -3.65024499e-10] [ 5.78749767e-09 4.30457321e-09 -3.65024499e-10] [ 4.30457321e-09 -5.78749767e-09 -3.65024499e-10] [-4.30457321e-09 5.78749767e-09 -3.65024499e-10]] stress = [ 1.57449268e-11 1.57449268e-11 -1.05490791e-10 4.22676270e-28 6.28667078e-32 2.64386477e-45] energy per atom = -6.378840906415903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.