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 19:01:55 -571.914749 27.9276 BFGS: 1 19:01:58 -629.288260 9.5948 BFGS: 2 19:02:00 -628.688283 22.3176 BFGS: 3 19:02:03 -627.890101 4.5536 BFGS: 4 19:02:04 -630.387896 3.3620 BFGS: 5 19:02:05 -581.467575 260.1208 BFGS: 6 19:02:06 -630.576733 3.0862 BFGS: 7 19:02:07 -630.768084 2.4628 BFGS: 8 19:02:10 -625.562238 132.7628 BFGS: 9 19:02:12 -631.031711 2.6258 BFGS: 10 19:02:15 -631.131179 2.5567 BFGS: 11 19:02:16 -631.404706 0.9164 BFGS: 12 19:02:19 -631.451723 0.6992 BFGS: 13 19:02:22 -631.489110 0.5880 BFGS: 14 19:02:24 -631.493291 0.2873 BFGS: 15 19:02:26 -631.498589 0.3343 BFGS: 16 19:02:28 -631.502381 0.2337 BFGS: 17 19:02:30 -631.518365 0.2633 BFGS: 18 19:02:31 -631.526039 0.4137 BFGS: 19 19:02:32 -631.542079 0.7030 BFGS: 20 19:02:33 -631.557717 0.8769 BFGS: 21 19:02:35 -631.572435 0.9534 BFGS: 22 19:02:36 -631.586730 0.9708 BFGS: 23 19:02:37 -631.600753 0.9525 BFGS: 24 19:02:38 -631.614639 0.9132 BFGS: 25 19:02:40 -631.628493 0.8610 BFGS: 26 19:02:41 -631.642368 0.8008 BFGS: 27 19:02:43 -631.656274 0.7350 BFGS: 28 19:02:44 -631.670190 0.6655 BFGS: 29 19:02:45 -631.684077 0.5935 BFGS: 30 19:02:46 -631.697886 0.5198 BFGS: 31 19:02:48 -631.711563 0.4453 BFGS: 32 19:02:49 -631.725051 0.3707 BFGS: 33 19:02:50 -631.738292 0.2966 BFGS: 34 19:02:50 -631.751231 0.2733 BFGS: 35 19:02:52 -631.763815 0.2812 BFGS: 36 19:02:53 -631.775995 0.2949 BFGS: 37 19:02:54 -631.787724 0.3067 BFGS: 38 19:02:54 -631.798962 0.3166 BFGS: 39 19:02:56 -631.809669 0.3243 BFGS: 40 19:02:58 -631.819814 0.3296 BFGS: 41 19:02:59 -631.829368 0.3325 BFGS: 42 19:03:00 -631.838307 0.3326 BFGS: 43 19:03:00 -631.846612 0.3300 BFGS: 44 19:03:01 -631.854273 0.3353 BFGS: 45 19:03:02 -631.861286 0.3644 BFGS: 46 19:03:03 -631.867664 0.3868 BFGS: 47 19:03:04 -631.873444 0.4018 BFGS: 48 19:03:05 -631.878719 0.4088 BFGS: 49 19:03:06 -631.883718 0.4072 BFGS: 50 19:03:07 -631.888987 0.4006 BFGS: 51 19:03:08 -631.897374 0.3784 BFGS: 52 19:03:09 -631.970611 1.9169 BFGS: 53 19:03:10 -618.477933 43.9601 BFGS: 54 19:03:11 -631.987942 1.9920 BFGS: 55 19:03:12 -632.005379 1.7871 BFGS: 56 19:03:12 -631.522224 24.6471 BFGS: 57 19:03:14 -632.015980 1.5763 BFGS: 58 19:03:15 -632.022337 1.3298 BFGS: 59 19:03:15 -632.024043 2.3813 BFGS: 60 19:03:16 -632.035202 0.4528 BFGS: 61 19:03:17 -632.036765 0.3945 BFGS: 62 19:03:19 -632.040039 0.5840 BFGS: 63 19:03:20 -632.041974 0.4303 BFGS: 64 19:03:21 -632.043694 0.1902 BFGS: 65 19:03:22 -632.044478 0.2357 BFGS: 66 19:03:24 -632.046392 0.4627 BFGS: 67 19:03:25 -632.048972 0.7011 BFGS: 68 19:03:26 -632.051908 0.7716 BFGS: 69 19:03:27 -632.054286 0.6296 BFGS: 70 19:03:27 -632.056111 0.2991 BFGS: 71 19:03:28 -632.056848 0.3893 BFGS: 72 19:03:28 -632.057425 0.6787 BFGS: 73 19:03:29 -632.059084 1.0147 BFGS: 74 19:03:30 -632.060827 1.0203 BFGS: 75 19:03:31 -632.062295 0.7910 BFGS: 76 19:03:32 -632.063051 0.4252 BFGS: 77 19:03:33 -632.063199 0.2716 BFGS: 78 19:03:33 -632.063955 0.2605 BFGS: 79 19:03:34 -632.066947 0.6874 BFGS: 80 19:03:35 -632.072438 1.0601 BFGS: 81 19:03:36 -632.078635 1.2323 BFGS: 82 19:03:37 -632.085221 1.2928 BFGS: 83 19:03:37 -632.092051 1.2839 BFGS: 84 19:03:38 -632.098978 1.2234 BFGS: 85 19:03:39 -632.105840 1.1218 BFGS: 86 19:03:40 -632.112478 1.0937 BFGS: 87 19:03:41 -632.118761 1.1262 BFGS: 88 19:03:41 -632.124613 1.1408 BFGS: 89 19:03:42 -632.130023 1.1405 BFGS: 90 19:03:43 -632.135026 1.1273 BFGS: 91 19:03:44 -632.139678 1.1022 BFGS: 92 19:03:45 -632.144032 1.0656 BFGS: 93 19:03:46 -632.148125 1.0173 BFGS: 94 19:03:47 -632.151976 0.9566 BFGS: 95 19:03:48 -632.155582 0.8828 BFGS: 96 19:03:49 -632.158921 0.7949 BFGS: 97 19:03:50 -632.161949 0.6914 BFGS: 98 19:03:51 -632.164597 0.5704 BFGS: 99 19:03:52 -632.166762 0.4537 BFGS: 100 19:03:53 -632.168266 0.3660 BFGS: 101 19:03:53 -632.168667 0.2133 BFGS: 102 19:03:54 -632.168411 0.1373 BFGS: 103 19:03:54 -632.167675 0.0211 BFGS: 104 19:03:55 -632.167537 0.0054 BFGS: 105 19:03:56 -632.167534 0.0029 BFGS: 106 19:03:58 -632.167542 0.0017 BFGS: 107 19:03:58 -632.167552 0.0013 BFGS: 108 19:04:00 -632.167554 0.0013 BFGS: 109 19:04:00 -632.167552 0.0005 BFGS: 110 19:04:01 -632.167552 0.0002 BFGS: 111 19:04:02 -632.167552 0.0000 BFGS: 112 19:04:02 -632.167552 0.0000 BFGS: 113 19:04:03 -632.167552 0.0000 BFGS: 114 19:04:04 -632.167552 0.0000 BFGS: 115 19:04:05 -632.167552 0.0000 BFGS: 116 19:04:05 -632.167552 0.0000 BFGS: 117 19:04:06 -632.167552 0.0000 BFGS: 118 19:04:07 -632.167552 0.0000 Minimization converged after 118 steps. Maximum force component: 6.4846609831827234e-09 eV/Angstrom Maximum stress component: 8.211361761276329e-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 0.00000000e+00] [7.70021941e-01 2.70021941e-01 0.00000000e+00] [2.70021941e-01 2.29978059e-01 0.00000000e+00] [7.29978059e-01 7.70021941e-01 4.06620913e-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 1.55102335e-33 2.50000000e-01] [6.52945137e-01 1.55102335e-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] [2.67233257e-33 6.52945137e-01 7.50000000e-01] [7.29183782e-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([[13.255314441249457, -6.966059967225745e-35, 4.976915809786897e-32], [-1.0096435967881057e-34, 13.255314441249507, -1.47045585123426e-18], [1.270722308007727e-31, -1.0785656765093671e-18, 10.656958938205493]]) forces = [[ 2.67688943e-27 6.69222358e-28 6.05293796e-28] [ 1.44246986e-59 1.33844472e-27 1.21058759e-27] [ 6.69222358e-28 6.69222358e-28 -5.38038930e-28] [-6.69222358e-28 6.69222358e-28 1.34509732e-28] [-1.33844472e-27 -1.36134127e-46 1.34509732e-27] [ 3.34611179e-27 -1.33844472e-27 6.55734945e-28] [-6.69222358e-28 -6.69222358e-28 -2.69019465e-28] [ 6.69222358e-28 -6.69222358e-28 1.34509732e-28] [ 8.99057339e-10 8.99057339e-10 -9.97354028e-29] [-8.99057339e-10 -8.99057339e-10 9.97354028e-29] [-8.99057339e-10 8.99057339e-10 -9.97354028e-29] [ 8.99057339e-10 -8.99057339e-10 9.97354028e-29] [-8.99057339e-10 8.99057339e-10 -9.97354028e-29] [ 8.99057339e-10 -8.99057339e-10 9.97354028e-29] [ 8.99057339e-10 8.99057339e-10 -9.97354028e-29] [-8.99057339e-10 -8.99057339e-10 9.97354028e-29] [ 1.13442509e-09 1.13442509e-09 -7.90028154e-10] [-1.13442509e-09 -1.13442509e-09 -7.90028154e-10] [-1.13442509e-09 1.13442509e-09 -7.90028154e-10] [ 1.13442509e-09 -1.13442509e-09 -7.90028154e-10] [-1.13442509e-09 1.13442509e-09 7.90028154e-10] [ 1.13442509e-09 -1.13442509e-09 7.90028154e-10] [ 1.13442509e-09 1.13442509e-09 7.90028154e-10] [-1.13442509e-09 -1.13442509e-09 7.90028154e-10] [ 1.13442509e-09 1.13442509e-09 -7.90028154e-10] [-1.13442509e-09 -1.13442509e-09 -7.90028154e-10] [-1.13442509e-09 1.13442509e-09 -7.90028154e-10] [ 1.13442509e-09 -1.13442509e-09 -7.90028154e-10] [-1.13442509e-09 1.13442509e-09 7.90028154e-10] [ 1.13442509e-09 -1.13442509e-09 7.90028154e-10] [ 1.13442509e-09 1.13442509e-09 7.90028154e-10] [-1.13442509e-09 -1.13442509e-09 7.90028154e-10] [ 8.87920817e-10 -2.03738516e-09 -7.05289770e-10] [-8.87920817e-10 2.03738516e-09 -7.05289770e-10] [ 2.03738516e-09 8.87920817e-10 -7.05289770e-10] [-2.03738516e-09 -8.87920817e-10 -7.05289770e-10] [-8.87920817e-10 -2.03738516e-09 7.05289770e-10] [ 8.87920817e-10 2.03738516e-09 7.05289770e-10] [-2.03738516e-09 8.87920817e-10 7.05289770e-10] [ 2.03738516e-09 -8.87920817e-10 7.05289770e-10] [ 8.87920817e-10 -2.03738516e-09 -7.05289770e-10] [-8.87920817e-10 2.03738516e-09 -7.05289770e-10] [ 2.03738516e-09 8.87920817e-10 -7.05289770e-10] [-2.03738516e-09 -8.87920817e-10 -7.05289770e-10] [-8.87920817e-10 -2.03738516e-09 7.05289770e-10] [ 8.87920817e-10 2.03738516e-09 7.05289770e-10] [-2.03738516e-09 8.87920817e-10 7.05289770e-10] [ 2.03738516e-09 -8.87920817e-10 7.05289770e-10] [-8.87920817e-10 2.03738516e-09 7.05289770e-10] [ 8.87920817e-10 -2.03738516e-09 7.05289770e-10] [-2.03738516e-09 -8.87920817e-10 7.05289770e-10] [ 2.03738516e-09 8.87920817e-10 7.05289770e-10] [ 8.87920817e-10 2.03738516e-09 -7.05289770e-10] [-8.87920817e-10 -2.03738516e-09 -7.05289770e-10] [ 2.03738516e-09 -8.87920817e-10 -7.05289770e-10] [-2.03738516e-09 8.87920817e-10 -7.05289770e-10] [-8.87920817e-10 2.03738516e-09 7.05289770e-10] [ 8.87920817e-10 -2.03738516e-09 7.05289770e-10] [-2.03738516e-09 -8.87920817e-10 7.05289770e-10] [ 2.03738516e-09 8.87920817e-10 7.05289770e-10] [ 8.87920817e-10 2.03738516e-09 -7.05289770e-10] [-8.87920817e-10 -2.03738516e-09 -7.05289770e-10] [ 2.03738516e-09 -8.87920817e-10 -7.05289770e-10] [-2.03738516e-09 8.87920817e-10 -7.05289770e-10] [ 6.48466098e-09 -3.40583922e-44 -2.01764599e-28] [-6.48466098e-09 3.40983816e-44 -1.93357740e-28] [ 1.67305590e-28 6.48466098e-09 -7.61399172e-28] [ 4.93929923e-44 -6.48466098e-09 5.00786565e-28] [ 6.48466098e-09 -3.34611179e-28 -1.34509732e-28] [-6.48466098e-09 3.41179509e-44 -3.86715481e-28] [-1.41164091e-28 6.48466098e-09 -7.19364880e-28] [ 1.25479192e-28 -6.48466098e-09 5.42820856e-28] [-6.48466098e-09 -3.34611179e-28 -2.43476401e-41] [ 6.48466098e-09 -3.34611179e-28 6.72548662e-29] [-5.01916769e-28 -6.48466098e-09 5.84855148e-28] [-3.34611179e-28 6.48466098e-09 -7.69806030e-28] [-6.48466098e-09 3.40924257e-44 -1.34509732e-28] [ 6.48466098e-09 3.34611179e-28 6.72548662e-29] [ 5.01916769e-28 -6.48466098e-09 5.34413998e-28] [-4.75775270e-28 6.48466098e-09 -8.20247180e-28] [ 8.60410206e-10 8.60410206e-10 4.91857958e-09] [-8.60410206e-10 -8.60410206e-10 4.91857958e-09] [-8.60410206e-10 8.60410206e-10 4.91857958e-09] [ 8.60410206e-10 -8.60410206e-10 4.91857958e-09] [-8.60410206e-10 8.60410206e-10 -4.91857958e-09] [ 8.60410206e-10 -8.60410206e-10 -4.91857958e-09] [ 8.60410206e-10 8.60410206e-10 -4.91857958e-09] [-8.60410206e-10 -8.60410206e-10 -4.91857958e-09] [ 8.60410206e-10 8.60410206e-10 4.91857958e-09] [-8.60410206e-10 -8.60410206e-10 4.91857958e-09] [-8.60410206e-10 8.60410206e-10 4.91857958e-09] [ 8.60410206e-10 -8.60410206e-10 4.91857958e-09] [-8.60410206e-10 8.60410206e-10 -4.91857958e-09] [ 8.60410206e-10 -8.60410206e-10 -4.91857958e-09] [ 8.60410206e-10 8.60410206e-10 -4.91857958e-09] [-8.60410206e-10 -8.60410206e-10 -4.91857958e-09]] stress = [ 1.19689757e-11 1.19689757e-11 -8.21136176e-11 4.06443857e-27 -7.14804168e-31 4.66688497e-47] energy per atom = -6.489065563786615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0