element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] 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 = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 16:13:30 -571.914749 27.927640 BFGS: 1 16:13:31 -629.288260 9.594767 BFGS: 2 16:13:31 -628.688283 22.317637 BFGS: 3 16:13:31 -627.890101 4.553599 BFGS: 4 16:13:31 -630.387896 3.361977 BFGS: 5 16:13:32 -581.467575 260.120810 BFGS: 6 16:13:32 -630.576733 3.086184 BFGS: 7 16:13:32 -630.768084 2.462778 BFGS: 8 16:13:32 -625.562237 132.762766 BFGS: 9 16:13:32 -631.031711 2.625793 BFGS: 10 16:13:32 -631.131179 2.556725 BFGS: 11 16:13:33 -631.404706 0.916440 BFGS: 12 16:13:33 -631.451723 0.699167 BFGS: 13 16:13:34 -631.489110 0.588012 BFGS: 14 16:13:34 -631.493291 0.287269 BFGS: 15 16:13:34 -631.498589 0.334346 BFGS: 16 16:13:35 -631.502381 0.233688 BFGS: 17 16:13:35 -631.518365 0.263325 BFGS: 18 16:13:35 -631.526039 0.413744 BFGS: 19 16:13:35 -631.542079 0.703008 BFGS: 20 16:13:35 -631.557717 0.876862 BFGS: 21 16:13:35 -631.572435 0.953440 BFGS: 22 16:13:35 -631.586730 0.970787 BFGS: 23 16:13:36 -631.600753 0.952519 BFGS: 24 16:13:36 -631.614639 0.913155 BFGS: 25 16:13:36 -631.628493 0.861019 BFGS: 26 16:13:36 -631.642368 0.800750 BFGS: 27 16:13:36 -631.656274 0.735028 BFGS: 28 16:13:36 -631.670190 0.665543 BFGS: 29 16:13:36 -631.684077 0.593488 BFGS: 30 16:13:36 -631.697886 0.519803 BFGS: 31 16:13:37 -631.711563 0.445287 BFGS: 32 16:13:37 -631.725051 0.370657 BFGS: 33 16:13:37 -631.738292 0.296568 BFGS: 34 16:13:37 -631.751231 0.273251 BFGS: 35 16:13:37 -631.763816 0.281216 BFGS: 36 16:13:37 -631.775995 0.294862 BFGS: 37 16:13:37 -631.787725 0.306736 BFGS: 38 16:13:37 -631.798962 0.316607 BFGS: 39 16:13:37 -631.809669 0.324290 BFGS: 40 16:13:37 -631.819814 0.329626 BFGS: 41 16:13:37 -631.829368 0.332461 BFGS: 42 16:13:38 -631.838307 0.332642 BFGS: 43 16:13:38 -631.846612 0.330000 BFGS: 44 16:13:38 -631.854273 0.335263 BFGS: 45 16:13:38 -631.861286 0.364450 BFGS: 46 16:13:38 -631.867664 0.386846 BFGS: 47 16:13:38 -631.873444 0.401845 BFGS: 48 16:13:38 -631.878719 0.408807 BFGS: 49 16:13:38 -631.883718 0.407154 BFGS: 50 16:13:38 -631.888987 0.400621 BFGS: 51 16:13:38 -631.897374 0.378396 BFGS: 52 16:13:38 -631.970602 1.916744 BFGS: 53 16:13:39 -618.478823 43.968742 BFGS: 54 16:13:39 -631.987926 1.992068 BFGS: 55 16:13:39 -632.005363 1.787560 BFGS: 56 16:13:39 -631.519186 24.746748 BFGS: 57 16:13:39 -632.015956 1.577407 BFGS: 58 16:13:39 -632.022314 1.331475 BFGS: 59 16:13:39 -632.023977 2.390078 BFGS: 60 16:13:39 -632.035204 0.452616 BFGS: 61 16:13:40 -632.036767 0.394452 BFGS: 62 16:13:40 -632.040011 0.585581 BFGS: 63 16:13:40 -632.041952 0.434337 BFGS: 64 16:13:40 -632.043690 0.190051 BFGS: 65 16:13:40 -632.044472 0.235486 BFGS: 66 16:13:40 -632.046378 0.460306 BFGS: 67 16:13:40 -632.048948 0.699402 BFGS: 68 16:13:40 -632.051890 0.772552 BFGS: 69 16:13:41 -632.054272 0.632784 BFGS: 70 16:13:41 -632.056106 0.304054 BFGS: 71 16:13:41 -632.056860 0.380690 BFGS: 72 16:13:41 -632.057424 0.675978 BFGS: 73 16:13:41 -632.059034 1.018983 BFGS: 74 16:13:42 -632.060769 1.028396 BFGS: 75 16:13:42 -632.062259 0.798858 BFGS: 76 16:13:42 -632.063042 0.430205 BFGS: 77 16:13:42 -632.063203 0.271817 BFGS: 78 16:13:42 -632.063963 0.258970 BFGS: 79 16:13:42 -632.066961 0.686328 BFGS: 80 16:13:42 -632.072475 1.061570 BFGS: 81 16:13:43 -632.078671 1.233942 BFGS: 82 16:13:43 -632.085253 1.294446 BFGS: 83 16:13:43 -632.092081 1.285426 BFGS: 84 16:13:43 -632.099006 1.224867 BFGS: 85 16:13:43 -632.105867 1.123051 BFGS: 86 16:13:43 -632.112504 1.091979 BFGS: 87 16:13:43 -632.118785 1.124482 BFGS: 88 16:13:43 -632.124634 1.139215 BFGS: 89 16:13:43 -632.130038 1.139057 BFGS: 90 16:13:44 -632.135035 1.126019 BFGS: 91 16:13:44 -632.139681 1.101179 BFGS: 92 16:13:44 -632.144028 1.064841 BFGS: 93 16:13:44 -632.148115 1.016771 BFGS: 94 16:13:44 -632.151961 0.956389 BFGS: 95 16:13:44 -632.155563 0.882878 BFGS: 96 16:13:44 -632.158900 0.795193 BFGS: 97 16:13:44 -632.161927 0.691951 BFGS: 98 16:13:44 -632.164576 0.571122 BFGS: 99 16:13:44 -632.166744 0.454509 BFGS: 100 16:13:44 -632.168252 0.366631 BFGS: 101 16:13:44 -632.168660 0.213464 BFGS: 102 16:13:45 -632.168407 0.137451 BFGS: 103 16:13:45 -632.167674 0.020989 BFGS: 104 16:13:45 -632.167537 0.005404 BFGS: 105 16:13:45 -632.167534 0.002873 BFGS: 106 16:13:45 -632.167542 0.001676 BFGS: 107 16:13:45 -632.167552 0.001307 BFGS: 108 16:13:45 -632.167554 0.001255 BFGS: 109 16:13:45 -632.167552 0.000519 BFGS: 110 16:13:45 -632.167552 0.000195 BFGS: 111 16:13:45 -632.167552 0.000047 BFGS: 112 16:13:45 -632.167552 0.000023 BFGS: 113 16:13:46 -632.167552 0.000009 BFGS: 114 16:13:46 -632.167552 0.000003 BFGS: 115 16:13:46 -632.167552 0.000001 BFGS: 116 16:13:46 -632.167552 0.000000 BFGS: 117 16:13:46 -632.167552 0.000000 BFGS: 118 16:13:46 -632.167552 0.000000 Minimization converged after 118 steps. Maximum force component: 4.252120119910276e-09 eV/Angstrom Maximum stress component: 8.69450449127156e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.29978059e-01 7.29978059e-01 5.78305299e-34] [7.70021941e-01 2.70021941e-01 2.16864487e-33] [2.70021941e-01 2.29978059e-01 4.33728974e-34] [7.29978059e-01 7.70021941e-01 3.03610282e-33] [7.70021941e-01 7.29978059e-01 5.00000000e-01] [2.29978059e-01 2.70021941e-01 5.00000000e-01] [7.29978059e-01 2.29978059e-01 5.00000000e-01] [2.70021941e-01 7.70021941e-01 5.00000000e-01] [5.78553496e-01 7.85534964e-02 8.22791114e-01] [4.21446504e-01 9.21446504e-01 8.22791114e-01] [9.21446504e-01 5.78553496e-01 8.22791114e-01] [7.85534964e-02 4.21446504e-01 8.22791114e-01] [4.21446504e-01 7.85534964e-02 6.77208886e-01] [5.78553496e-01 9.21446504e-01 6.77208886e-01] [7.85534964e-02 5.78553496e-01 6.77208886e-01] [9.21446504e-01 4.21446504e-01 6.77208886e-01] [7.85534964e-02 5.78553496e-01 3.22791114e-01] [9.21446504e-01 4.21446504e-01 3.22791114e-01] [4.21446504e-01 7.85534964e-02 3.22791114e-01] [5.78553496e-01 9.21446504e-01 3.22791114e-01] [9.21446504e-01 5.78553496e-01 1.77208886e-01] [7.85534964e-02 4.21446504e-01 1.77208886e-01] [5.78553496e-01 7.85534964e-02 1.77208886e-01] [4.21446504e-01 9.21446504e-01 1.77208886e-01] [7.12459099e-01 9.27247057e-01 1.53309267e-01] [2.87540901e-01 7.27529429e-02 1.53309267e-01] [7.27529429e-02 7.12459099e-01 1.53309267e-01] [9.27247057e-01 2.87540901e-01 1.53309267e-01] [2.87540901e-01 9.27247057e-01 3.46690733e-01] [7.12459099e-01 7.27529429e-02 3.46690733e-01] [9.27247057e-01 7.12459099e-01 3.46690733e-01] [7.27529429e-02 2.87540901e-01 3.46690733e-01] [2.12459099e-01 4.27247057e-01 6.53309267e-01] [7.87540901e-01 5.72752943e-01 6.53309267e-01] [5.72752943e-01 2.12459099e-01 6.53309267e-01] [4.27247057e-01 7.87540901e-01 6.53309267e-01] [7.87540901e-01 4.27247057e-01 8.46690733e-01] [2.12459099e-01 5.72752943e-01 8.46690733e-01] [4.27247057e-01 2.12459099e-01 8.46690733e-01] [5.72752943e-01 7.87540901e-01 8.46690733e-01] [2.87540901e-01 7.27529429e-02 8.46690733e-01] [7.12459099e-01 9.27247057e-01 8.46690733e-01] [9.27247057e-01 2.87540901e-01 8.46690733e-01] [7.27529429e-02 7.12459099e-01 8.46690733e-01] [7.12459099e-01 7.27529429e-02 6.53309267e-01] [2.87540901e-01 9.27247057e-01 6.53309267e-01] [7.27529429e-02 2.87540901e-01 6.53309267e-01] [9.27247057e-01 7.12459099e-01 6.53309267e-01] [7.87540901e-01 5.72752943e-01 3.46690733e-01] [2.12459099e-01 4.27247057e-01 3.46690733e-01] [4.27247057e-01 7.87540901e-01 3.46690733e-01] [5.72752943e-01 2.12459099e-01 3.46690733e-01] [2.12459099e-01 5.72752943e-01 1.53309267e-01] [7.87540901e-01 4.27247057e-01 1.53309267e-01] [5.72752943e-01 7.87540901e-01 1.53309267e-01] [4.27247057e-01 2.12459099e-01 1.53309267e-01] [3.47054863e-01 1.51106724e-33 2.50000000e-01] [6.52945137e-01 1.48200826e-33 2.50000000e-01] [0.00000000e+00 3.47054863e-01 2.50000000e-01] [0.00000000e+00 6.52945137e-01 2.50000000e-01] [8.47054863e-01 5.00000000e-01 7.50000000e-01] [1.52945137e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.47054863e-01 7.50000000e-01] [5.00000000e-01 1.52945137e-01 7.50000000e-01] [6.52945137e-01 0.00000000e+00 7.50000000e-01] [3.47054863e-01 0.00000000e+00 7.50000000e-01] [2.61152523e-33 6.52945137e-01 7.50000000e-01] [2.53761002e-33 3.47054863e-01 7.50000000e-01] [1.52945137e-01 5.00000000e-01 2.50000000e-01] [8.47054863e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.52945137e-01 2.50000000e-01] [5.00000000e-01 8.47054863e-01 2.50000000e-01] [3.07055324e-01 8.07055324e-01 6.36954988e-01] [6.92944676e-01 1.92944676e-01 6.36954988e-01] [1.92944676e-01 3.07055324e-01 6.36954988e-01] [8.07055324e-01 6.92944676e-01 6.36954988e-01] [6.92944676e-01 8.07055324e-01 8.63045012e-01] [3.07055324e-01 1.92944676e-01 8.63045012e-01] [8.07055324e-01 3.07055324e-01 8.63045012e-01] [1.92944676e-01 6.92944676e-01 8.63045012e-01] [8.07055324e-01 3.07055324e-01 1.36954988e-01] [1.92944676e-01 6.92944676e-01 1.36954988e-01] [6.92944676e-01 8.07055324e-01 1.36954988e-01] [3.07055324e-01 1.92944676e-01 1.36954988e-01] [1.92944676e-01 3.07055324e-01 3.63045012e-01] [8.07055324e-01 6.92944676e-01 3.63045012e-01] [3.07055324e-01 8.07055324e-01 3.63045012e-01] [6.92944676e-01 1.92944676e-01 3.63045012e-01]] cellpar = Cell([[13.255314441251489, -4.579071425769042e-36, -1.3188525129597792e-31], [8.535170448799614e-36, 13.255314441251482, -1.564006150359583e-17], [-7.4229255711893e-32, -1.166616240882467e-17, 10.656958938211165]]) forces = [[-3.04580284e-60 -1.33844472e-27 4.37156630e-28] [-5.01916769e-28 -6.69222358e-28 7.89621317e-46] [ 8.36527948e-29 -6.69222358e-28 -3.99325768e-28] [-3.74681174e-60 1.25479192e-27 5.38038930e-28] [ 2.30045186e-27 -3.34611179e-28 5.38038930e-28] [-8.36527948e-28 -6.69222358e-28 -1.34509732e-28] [ 4.68455651e-27 6.90135557e-28 -2.69019465e-28] [ 1.00383354e-27 -4.01533415e-27 9.41568127e-28] [ 9.61780499e-10 9.61780499e-10 -1.13481323e-27] [-9.61780499e-10 -9.61780499e-10 1.13481323e-27] [-9.61780499e-10 9.61780499e-10 -1.13481323e-27] [ 9.61780499e-10 -9.61780499e-10 1.13481323e-27] [-9.61780499e-10 9.61780499e-10 -1.13481323e-27] [ 9.61780499e-10 -9.61780499e-10 1.13481323e-27] [ 9.61780499e-10 9.61780499e-10 -1.13481323e-27] [-9.61780499e-10 -9.61780499e-10 1.13481323e-27] [ 3.81650174e-11 3.81650174e-11 2.09532984e-10] [-3.81650174e-11 -3.81650174e-11 2.09532984e-10] [-3.81650174e-11 3.81650174e-11 2.09532984e-10] [ 3.81650174e-11 -3.81650174e-11 2.09532984e-10] [-3.81650174e-11 3.81650174e-11 -2.09532984e-10] [ 3.81650174e-11 -3.81650174e-11 -2.09532984e-10] [ 3.81650174e-11 3.81650174e-11 -2.09532984e-10] [-3.81650174e-11 -3.81650174e-11 -2.09532984e-10] [ 3.81650174e-11 3.81650174e-11 2.09532984e-10] [-3.81650174e-11 -3.81650174e-11 2.09532984e-10] [-3.81650174e-11 3.81650174e-11 2.09532984e-10] [ 3.81650174e-11 -3.81650174e-11 2.09532984e-10] [-3.81650174e-11 3.81650174e-11 -2.09532984e-10] [ 3.81650174e-11 -3.81650174e-11 -2.09532984e-10] [ 3.81650174e-11 3.81650174e-11 -2.09532984e-10] [-3.81650174e-11 -3.81650174e-11 -2.09532984e-10] [-5.08673158e-10 -1.07726313e-09 -3.32477869e-10] [ 5.08673158e-10 1.07726313e-09 -3.32477869e-10] [ 1.07726313e-09 -5.08673158e-10 -3.32477869e-10] [-1.07726313e-09 5.08673158e-10 -3.32477869e-10] [ 5.08673158e-10 -1.07726313e-09 3.32477869e-10] [-5.08673158e-10 1.07726313e-09 3.32477869e-10] [-1.07726313e-09 -5.08673158e-10 3.32477869e-10] [ 1.07726313e-09 5.08673158e-10 3.32477869e-10] [-5.08673158e-10 -1.07726313e-09 -3.32477869e-10] [ 5.08673158e-10 1.07726313e-09 -3.32477869e-10] [ 1.07726313e-09 -5.08673158e-10 -3.32477869e-10] [-1.07726313e-09 5.08673158e-10 -3.32477869e-10] [ 5.08673158e-10 -1.07726313e-09 3.32477869e-10] [-5.08673158e-10 1.07726313e-09 3.32477869e-10] [-1.07726313e-09 -5.08673158e-10 3.32477869e-10] [ 1.07726313e-09 5.08673158e-10 3.32477869e-10] [ 5.08673158e-10 1.07726313e-09 3.32477869e-10] [-5.08673158e-10 -1.07726313e-09 3.32477869e-10] [-1.07726313e-09 5.08673158e-10 3.32477869e-10] [ 1.07726313e-09 -5.08673158e-10 3.32477869e-10] [-5.08673158e-10 1.07726313e-09 -3.32477869e-10] [ 5.08673158e-10 -1.07726313e-09 -3.32477869e-10] [ 1.07726313e-09 5.08673158e-10 -3.32477869e-10] [-1.07726313e-09 -5.08673158e-10 -3.32477869e-10] [ 5.08673158e-10 1.07726313e-09 3.32477869e-10] [-5.08673158e-10 -1.07726313e-09 3.32477869e-10] [-1.07726313e-09 5.08673158e-10 3.32477869e-10] [ 1.07726313e-09 -5.08673158e-10 3.32477869e-10] [-5.08673158e-10 1.07726313e-09 -3.32477869e-10] [ 5.08673158e-10 -1.07726313e-09 -3.32477869e-10] [ 1.07726313e-09 5.08673158e-10 -3.32477869e-10] [-1.07726313e-09 -5.08673158e-10 -3.32477869e-10] [ 2.07544271e-09 -5.01916769e-28 -2.52205748e-29] [-2.07544271e-09 -5.01916769e-28 4.62377205e-29] [ 3.34611179e-28 2.07544271e-09 -2.41520559e-27] [ 3.34611179e-28 -2.07544271e-09 2.41520559e-27] [ 2.07544271e-09 -3.34611179e-28 -3.36274331e-29] [-2.07544271e-09 -3.34611179e-28 -3.36274331e-29] [ 1.33638907e-45 2.07544271e-09 -2.44883302e-27] [-6.69222358e-28 -2.07544271e-09 2.38157815e-27] [-2.07544271e-09 5.01916769e-28 -3.15257185e-29] [ 2.07544271e-09 -5.01916769e-28 -3.36274331e-29] [ 6.69222358e-28 -2.07544271e-09 2.51608789e-27] [ 3.34611179e-28 2.07544271e-09 -2.47405359e-27] [-2.07544271e-09 -1.00383354e-27 6.72548662e-29] [ 2.07544271e-09 -3.34611179e-28 -6.72548662e-29] [ 6.69222358e-28 -2.07544271e-09 2.48246045e-27] [ 1.33638907e-45 2.07544271e-09 -2.48246045e-27] [-3.92655561e-10 -3.92655561e-10 4.25212012e-09] [ 3.92655561e-10 3.92655561e-10 4.25212012e-09] [ 3.92655561e-10 -3.92655561e-10 4.25212012e-09] [-3.92655561e-10 3.92655561e-10 4.25212012e-09] [ 3.92655561e-10 -3.92655561e-10 -4.25212012e-09] [-3.92655561e-10 3.92655561e-10 -4.25212012e-09] [-3.92655561e-10 -3.92655561e-10 -4.25212012e-09] [ 3.92655561e-10 3.92655561e-10 -4.25212012e-09] [-3.92655561e-10 -3.92655561e-10 4.25212012e-09] [ 3.92655561e-10 3.92655561e-10 4.25212012e-09] [ 3.92655561e-10 -3.92655561e-10 4.25212012e-09] [-3.92655561e-10 3.92655561e-10 4.25212012e-09] [ 3.92655561e-10 -3.92655561e-10 -4.25212012e-09] [-3.92655561e-10 3.92655561e-10 -4.25212012e-09] [-3.92655561e-10 -3.92655561e-10 -4.25212012e-09] [ 3.92655561e-10 3.92655561e-10 -4.25212012e-09]] stress = [-3.00988521e-12 -3.00988521e-12 -8.69450449e-11 3.72977836e-26 5.58440756e-32 -2.35844168e-47] energy per atom = -6.489065563760434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0