element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 15:08:13 -574.868635 9.9214 BFGS: 1 15:08:13 -580.694085 3.5636 BFGS: 2 15:08:14 -581.797417 1.5836 BFGS: 3 15:08:14 -582.049513 0.9805 BFGS: 4 15:08:14 -582.091743 0.9040 BFGS: 5 15:08:14 -582.174434 0.8059 BFGS: 6 15:08:14 -582.251722 0.7473 BFGS: 7 15:08:14 -582.327363 0.7025 BFGS: 8 15:08:14 -582.405901 0.6620 BFGS: 9 15:08:15 -582.472363 0.6216 BFGS: 10 15:08:15 -582.535717 0.6134 BFGS: 11 15:08:16 -582.592304 0.5693 BFGS: 12 15:08:16 -582.643432 0.5251 BFGS: 13 15:08:17 -582.689117 0.4817 BFGS: 14 15:08:17 -582.729344 0.4400 BFGS: 15 15:08:17 -582.764039 0.4006 BFGS: 16 15:08:17 -582.793174 0.3644 BFGS: 17 15:08:18 -582.816949 0.4000 BFGS: 18 15:08:18 -582.836017 0.4381 BFGS: 19 15:08:18 -582.851777 0.4598 BFGS: 20 15:08:18 -582.866541 0.4606 BFGS: 21 15:08:18 -582.881859 0.4249 BFGS: 22 15:08:18 -582.900493 0.3695 BFGS: 23 15:08:18 -582.920980 0.3064 BFGS: 24 15:08:19 -582.940077 0.2789 BFGS: 25 15:08:19 -582.964177 0.2825 BFGS: 26 15:08:19 -582.985881 0.2836 BFGS: 27 15:08:19 -583.009245 0.2834 BFGS: 28 15:08:19 -583.032750 0.2822 BFGS: 29 15:08:19 -583.056154 0.2876 BFGS: 30 15:08:19 -583.079536 0.2975 BFGS: 31 15:08:19 -583.102901 0.3045 BFGS: 32 15:08:20 -583.122037 0.3094 BFGS: 33 15:08:20 -583.144287 0.3124 BFGS: 34 15:08:20 -583.166956 0.3136 BFGS: 35 15:08:20 -583.189725 0.3136 BFGS: 36 15:08:20 -583.212428 0.3127 BFGS: 37 15:08:20 -583.234970 0.3109 BFGS: 38 15:08:20 -583.257294 0.3083 BFGS: 39 15:08:20 -583.279361 0.3052 BFGS: 40 15:08:21 -583.301138 0.3015 BFGS: 41 15:08:21 -583.322600 0.2973 BFGS: 42 15:08:21 -583.343724 0.2927 BFGS: 43 15:08:21 -583.364488 0.2877 BFGS: 44 15:08:21 -583.384871 0.2823 BFGS: 45 15:08:21 -583.404853 0.2767 BFGS: 46 15:08:21 -583.424416 0.2708 BFGS: 47 15:08:22 -583.443541 0.2646 BFGS: 48 15:08:22 -583.462208 0.2583 BFGS: 49 15:08:22 -583.480399 0.2517 BFGS: 50 15:08:22 -583.498094 0.2450 BFGS: 51 15:08:22 -583.515269 0.2380 BFGS: 52 15:08:22 -583.531898 0.2310 BFGS: 53 15:08:22 -583.547942 0.2252 BFGS: 54 15:08:22 -583.563335 0.2258 BFGS: 55 15:08:23 -583.577886 0.2261 BFGS: 56 15:08:23 -583.591175 0.2255 BFGS: 57 15:08:23 -583.604658 0.2257 BFGS: 58 15:08:23 -583.617998 0.2258 BFGS: 59 15:08:23 -583.631031 0.2259 BFGS: 60 15:08:23 -583.643670 0.2260 BFGS: 61 15:08:23 -583.655867 0.2261 BFGS: 62 15:08:24 -583.667590 0.2261 BFGS: 63 15:08:24 -583.678819 0.2261 BFGS: 64 15:08:24 -583.689534 0.2261 BFGS: 65 15:08:24 -583.699724 0.2259 BFGS: 66 15:08:24 -583.709376 0.2258 BFGS: 67 15:08:25 -583.718482 0.2255 BFGS: 68 15:08:25 -583.727033 0.2252 BFGS: 69 15:08:25 -583.735023 0.2247 BFGS: 70 15:08:25 -583.742448 0.2242 BFGS: 71 15:08:25 -583.749303 0.2236 BFGS: 72 15:08:25 -583.755589 0.2228 BFGS: 73 15:08:26 -583.761307 0.2219 BFGS: 74 15:08:26 -583.766460 0.2209 BFGS: 75 15:08:26 -583.771057 0.2198 BFGS: 76 15:08:26 -583.775110 0.2184 BFGS: 77 15:08:26 -583.778637 0.2169 BFGS: 78 15:08:26 -583.781667 0.2152 BFGS: 79 15:08:27 -583.784239 0.2133 BFGS: 80 15:08:27 -583.786412 0.2111 BFGS: 81 15:08:27 -583.788273 0.2087 BFGS: 82 15:08:27 -583.789950 0.2058 BFGS: 83 15:08:27 -583.791617 0.2026 BFGS: 84 15:08:27 -583.793489 0.1989 BFGS: 85 15:08:27 -583.795781 0.1947 BFGS: 86 15:08:28 -583.798664 0.1902 BFGS: 87 15:08:28 -583.802254 0.1852 BFGS: 88 15:08:28 -583.806611 0.1799 BFGS: 89 15:08:28 -583.811757 0.1744 BFGS: 90 15:08:29 -583.817689 0.1687 BFGS: 91 15:08:29 -583.824386 0.1629 BFGS: 92 15:08:29 -583.831820 0.1569 BFGS: 93 15:08:30 -583.839959 0.1509 BFGS: 94 15:08:30 -583.848766 0.1449 BFGS: 95 15:08:30 -583.858151 0.1388 BFGS: 96 15:08:31 -583.867628 0.1331 BFGS: 97 15:08:31 -583.877181 0.1277 BFGS: 98 15:08:31 -583.886790 0.1225 BFGS: 99 15:08:31 -583.896437 0.1176 BFGS: 100 15:08:32 -583.906103 0.1131 BFGS: 101 15:08:32 -583.915769 0.1140 BFGS: 102 15:08:32 -583.925416 0.1144 BFGS: 103 15:08:32 -583.935026 0.1146 BFGS: 104 15:08:32 -583.944581 0.1145 BFGS: 105 15:08:33 -583.954064 0.1141 BFGS: 106 15:08:33 -583.963459 0.1135 BFGS: 107 15:08:33 -583.972750 0.1127 BFGS: 108 15:08:33 -583.981921 0.1116 BFGS: 109 15:08:34 -583.990959 0.1103 BFGS: 110 15:08:34 -583.999849 0.1089 BFGS: 111 15:08:34 -584.008580 0.1073 BFGS: 112 15:08:35 -584.017139 0.1055 BFGS: 113 15:08:35 -584.025515 0.1036 BFGS: 114 15:08:35 -584.033698 0.1015 BFGS: 115 15:08:35 -584.041678 0.0993 BFGS: 116 15:08:36 -584.049447 0.0970 BFGS: 117 15:08:36 -584.056996 0.0946 BFGS: 118 15:08:36 -584.064317 0.0921 BFGS: 119 15:08:37 -584.071404 0.0894 BFGS: 120 15:08:37 -584.078250 0.0867 BFGS: 121 15:08:38 -584.084850 0.0840 BFGS: 122 15:08:38 -584.091198 0.0811 BFGS: 123 15:08:39 -584.097289 0.0781 BFGS: 124 15:08:39 -584.103120 0.0751 BFGS: 125 15:08:39 -584.108686 0.0721 BFGS: 126 15:08:40 -584.113984 0.0689 BFGS: 127 15:08:40 -584.119010 0.0658 BFGS: 128 15:08:40 -584.123762 0.0625 BFGS: 129 15:08:41 -584.128237 0.0592 BFGS: 130 15:08:41 -584.132434 0.0559 BFGS: 131 15:08:41 -584.136348 0.0525 BFGS: 132 15:08:42 -584.139980 0.0491 BFGS: 133 15:08:42 -584.143328 0.0457 BFGS: 134 15:08:42 -584.146389 0.0422 BFGS: 135 15:08:42 -584.149164 0.0386 BFGS: 136 15:08:43 -584.151650 0.0351 BFGS: 137 15:08:43 -584.153847 0.0315 BFGS: 138 15:08:43 -584.155754 0.0278 BFGS: 139 15:08:43 -584.157370 0.0241 BFGS: 140 15:08:44 -584.158695 0.0204 BFGS: 141 15:08:44 -584.159728 0.0166 BFGS: 142 15:08:44 -584.160468 0.0127 BFGS: 143 15:08:45 -584.160916 0.0088 BFGS: 144 15:08:45 -584.161070 0.0048 BFGS: 145 15:08:45 -584.161006 0.0021 BFGS: 146 15:08:46 -584.161017 0.0016 BFGS: 147 15:08:46 -584.161082 0.0006 BFGS: 148 15:08:46 -584.161089 0.0006 BFGS: 149 15:08:47 -584.161092 0.0003 BFGS: 150 15:08:47 -584.161088 0.0002 BFGS: 151 15:08:47 -584.161082 0.0000 BFGS: 152 15:08:48 -584.161080 0.0000 BFGS: 153 15:08:48 -584.161079 0.0000 BFGS: 154 15:08:48 -584.161079 0.0000 BFGS: 155 15:08:49 -584.161079 0.0000 BFGS: 156 15:08:49 -584.161079 0.0000 BFGS: 157 15:08:49 -584.161079 0.0000 BFGS: 158 15:08:50 -584.161080 0.0000 BFGS: 159 15:08:50 -584.161080 0.0000 BFGS: 160 15:08:50 -584.161080 0.0000 BFGS: 161 15:08:51 -584.161080 0.0000 BFGS: 162 15:08:51 -584.161080 0.0000 BFGS: 163 15:08:52 -584.161080 0.0000 Minimization converged after 163 steps. Maximum force component: 3.437631094994305e-09 eV/Angstrom Maximum stress component: 1.1219346044205307e-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', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.99983232e-02 2.19187907e-33 0.00000000e+00] [9.50001677e-01 1.42176250e-33 7.95516641e-17] [2.00001677e-01 2.50000000e-01 2.50000000e-01] [2.99998323e-01 2.50000000e-01 2.50000000e-01] [4.99983232e-02 5.00000000e-01 5.00000000e-01] [9.50001677e-01 5.00000000e-01 5.00000000e-01] [2.00001677e-01 7.50000000e-01 7.50000000e-01] [2.99998323e-01 7.50000000e-01 7.50000000e-01] [5.49998323e-01 4.50313397e-33 5.00000000e-01] [4.50001677e-01 0.00000000e+00 5.00000000e-01] [7.00001677e-01 2.50000000e-01 7.50000000e-01] [7.99998323e-01 2.50000000e-01 7.50000000e-01] [5.49998323e-01 5.00000000e-01 0.00000000e+00] [4.50001677e-01 5.00000000e-01 7.95516641e-17] [7.00001677e-01 7.50000000e-01 2.50000000e-01] [7.99998323e-01 7.50000000e-01 2.50000000e-01] [6.59778788e-01 2.79434991e-32 7.95516641e-17] [3.40221212e-01 2.52090339e-33 0.00000000e+00] [5.90221212e-01 2.50000000e-01 2.50000000e-01] [9.09778788e-01 2.50000000e-01 2.50000000e-01] [6.59778788e-01 5.00000000e-01 5.00000000e-01] [3.40221212e-01 5.00000000e-01 5.00000000e-01] [5.90221212e-01 7.50000000e-01 7.50000000e-01] [9.09778788e-01 7.50000000e-01 7.50000000e-01] [1.59778788e-01 0.00000000e+00 5.00000000e-01] [8.40221212e-01 0.00000000e+00 5.00000000e-01] [9.02212120e-02 2.50000000e-01 7.50000000e-01] [4.09778788e-01 2.50000000e-01 7.50000000e-01] [1.59778788e-01 5.00000000e-01 7.95516641e-17] [8.40221212e-01 5.00000000e-01 0.00000000e+00] [9.02212120e-02 7.50000000e-01 2.50000000e-01] [4.09778788e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.78382351e-01 0.00000000e+00] [1.00000000e+00 2.21617649e-01 7.95516641e-17] [2.50000000e-01 4.71617649e-01 2.50000000e-01] [2.50000000e-01 2.83823508e-02 2.50000000e-01] [1.00000000e+00 2.78382351e-01 5.00000000e-01] [1.00000000e+00 7.21617649e-01 5.00000000e-01] [2.50000000e-01 9.71617649e-01 7.50000000e-01] [2.50000000e-01 5.28382351e-01 7.50000000e-01] [5.00000000e-01 7.78382351e-01 5.00000000e-01] [5.00000000e-01 2.21617649e-01 5.00000000e-01] [7.50000000e-01 4.71617649e-01 7.50000000e-01] [7.50000000e-01 2.83823508e-02 7.50000000e-01] [5.00000000e-01 2.78382351e-01 0.00000000e+00] [5.00000000e-01 7.21617649e-01 7.95516641e-17] [7.50000000e-01 9.71617649e-01 2.50000000e-01] [7.50000000e-01 5.28382351e-01 2.50000000e-01] [1.81446330e-01 4.06858831e-01 2.16631667e-01] [8.18553670e-01 5.93141169e-01 2.16631667e-01] [8.18553670e-01 4.06858831e-01 7.83368333e-01] [1.81446330e-01 5.93141169e-01 7.83368333e-01] [6.85536697e-02 8.43141169e-01 3.33683330e-02] [4.31446330e-01 6.56858831e-01 3.33683330e-02] [4.31446330e-01 8.43141169e-01 4.66631667e-01] [6.85536697e-02 6.56858831e-01 4.66631667e-01] [1.81446330e-01 9.06858831e-01 7.16631667e-01] [8.18553670e-01 9.31411689e-02 7.16631667e-01] [8.18553670e-01 9.06858831e-01 2.83368333e-01] [1.81446330e-01 9.31411689e-02 2.83368333e-01] [6.85536697e-02 3.43141169e-01 5.33368333e-01] [4.31446330e-01 1.56858831e-01 5.33368333e-01] [4.31446330e-01 3.43141169e-01 9.66631667e-01] [6.85536697e-02 1.56858831e-01 9.66631667e-01] [6.81446330e-01 4.06858831e-01 7.16631667e-01] [3.18553670e-01 5.93141169e-01 7.16631667e-01] [3.18553670e-01 4.06858831e-01 2.83368333e-01] [6.81446330e-01 5.93141169e-01 2.83368333e-01] [5.68553670e-01 8.43141169e-01 5.33368333e-01] [9.31446330e-01 6.56858831e-01 5.33368333e-01] [9.31446330e-01 8.43141169e-01 9.66631667e-01] [5.68553670e-01 6.56858831e-01 9.66631667e-01] [6.81446330e-01 9.06858831e-01 2.16631667e-01] [3.18553670e-01 9.31411689e-02 2.16631667e-01] [3.18553670e-01 9.06858831e-01 7.83368333e-01] [6.81446330e-01 9.31411689e-02 7.83368333e-01] [5.68553670e-01 3.43141169e-01 3.33683330e-02] [9.31446330e-01 1.56858831e-01 3.33683330e-02] [9.31446330e-01 3.43141169e-01 4.66631667e-01] [5.68553670e-01 1.56858831e-01 4.66631667e-01]] cellpar = Cell([22.815432695316378, 10.035910343674113, 5.925735385411246]) forces = [[-8.63913739e-28 3.29344592e-27 -5.98346365e-28] [ 5.75942492e-28 5.06683988e-28 1.49586591e-28] [ 5.75942492e-28 -1.14003897e-27 1.04710614e-27] [ 2.73572684e-27 -5.06683988e-28 -5.98346365e-28] [ 1.15188498e-27 0.00000000e+00 2.99173183e-28] [-2.87971246e-28 -1.71005846e-27 -1.19669273e-27] [ 1.87181310e-27 -2.02673595e-27 0.00000000e+00] [ 5.75942492e-28 -6.33354985e-28 -2.39338546e-27] [ 1.15188498e-27 0.00000000e+00 2.99173183e-28] [ 1.15188498e-27 7.60025983e-28 1.19669273e-27] [-1.43985623e-27 2.53341994e-28 -4.48759774e-28] [-1.15188498e-27 5.06683988e-27 -1.49586591e-27] [ 2.30376997e-27 0.00000000e+00 -1.19669273e-27] [ 0.00000000e+00 5.06683988e-28 -1.19669273e-27] [-1.72782748e-27 0.00000000e+00 0.00000000e+00] [-1.15188498e-27 5.06683988e-27 2.39338546e-27] [-3.11496151e-10 4.05347191e-27 -1.19669273e-27] [ 3.11496151e-10 2.02673595e-27 0.00000000e+00] [ 3.11496151e-10 4.05347191e-27 -1.19669273e-27] [-3.11496151e-10 -1.71005846e-27 2.60607890e-28] [-3.11496151e-10 -2.02673595e-27 1.19669273e-27] [ 3.11496151e-10 2.02673595e-27 0.00000000e+00] [ 3.11496151e-10 2.28007795e-27 3.81445808e-27] [-3.11496151e-10 -2.02673595e-27 0.00000000e+00] [-3.11496151e-10 -2.02673595e-27 0.00000000e+00] [ 3.11496151e-10 4.05347191e-27 0.00000000e+00] [ 3.11496151e-10 -5.25684638e-27 -5.88997204e-28] [-3.11496151e-10 2.56508769e-27 -1.16397066e-27] [-3.11496151e-10 -2.85009743e-27 5.98346365e-28] [ 3.11496151e-10 3.51512017e-27 -3.73966478e-29] [ 3.11496151e-10 6.08020786e-27 -2.39338546e-27] [-3.11496151e-10 -6.87190159e-27 -2.20172764e-27] [ 2.20448913e-10 9.50032478e-29 9.34916196e-30] [-2.20448913e-10 -4.75016239e-29 -1.86983239e-29] [-2.20448913e-10 0.00000000e+00 -2.80474859e-29] [ 2.20448913e-10 -3.95846866e-29 -1.86983239e-29] [ 2.20448913e-10 6.33354985e-29 2.80474859e-29] [-2.20448913e-10 -9.50032478e-29 1.86983239e-29] [-2.20448913e-10 3.16677493e-29 -9.34916196e-30] [ 2.20448913e-10 5.54185612e-29 1.86983239e-29] [ 2.20448913e-10 3.16677493e-29 0.00000000e+00] [-2.20448913e-10 9.50032478e-29 3.27220669e-29] [-2.20448913e-10 -1.58338746e-29 3.73966478e-29] [ 2.20448913e-10 -3.16677493e-29 2.33729049e-29] [ 2.20448913e-10 7.91693732e-29 -3.73966478e-29] [-2.20448913e-10 3.16677493e-29 -2.33729049e-29] [-2.20448913e-10 -3.16677493e-29 1.86983239e-29] [ 2.20448913e-10 3.16677493e-29 -3.27220669e-29] [ 0.00000000e+00 -3.97651825e-11 1.86983239e-29] [ 2.30376997e-27 3.97651825e-11 -1.86983239e-29] [-1.07989217e-28 3.97651825e-11 -4.20894889e-30] [-1.79982029e-27 -3.97651825e-11 2.33729049e-30] [ 1.15188498e-27 -3.97651825e-11 -5.60949718e-29] [-1.15188498e-27 3.97651825e-11 5.60949718e-29] [-5.03949681e-28 3.97651825e-11 -2.33729049e-30] [ 1.16988319e-27 -3.97651825e-11 4.23633901e-30] [ 1.72782748e-27 -3.97651825e-11 0.00000000e+00] [-1.72782748e-27 3.97651825e-11 0.00000000e+00] [-1.15188498e-27 3.97651825e-11 7.01187147e-30] [-1.87181310e-27 -3.97651825e-11 -2.33729049e-30] [ 2.30376997e-27 -3.97651825e-11 -1.86983239e-29] [-2.30376997e-27 3.97651825e-11 1.86983239e-29] [-2.15978435e-27 3.97651825e-11 2.10356144e-29] [-1.72782748e-27 -3.97651825e-11 1.16864525e-29] [ 2.83260291e-09 -3.43763109e-09 1.99488267e-09] [-2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 -1.99488267e-09] [-2.83260291e-09 3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 1.99488267e-09] [-2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 -1.99488267e-09] [-2.83260291e-09 3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 1.99488267e-09] [-2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 -1.99488267e-09] [-2.83260291e-09 3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 1.99488267e-09] [-2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 -1.99488267e-09] [-2.83260291e-09 3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 -3.43763109e-09 -1.99488267e-09] [ 2.83260291e-09 3.43763109e-09 1.99488267e-09] [-2.83260291e-09 -3.43763109e-09 1.99488267e-09]] stress = [ 1.49207167e-11 4.99851615e-11 -1.12193460e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.98899814352334 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 15:09:54 -573.165640 17.9643 BFGS: 1 15:09:55 -597.222498 11.0807 BFGS: 2 15:09:55 -611.806671 12.7586 BFGS: 3 15:09:56 -608.867846 4.0401 BFGS: 4 15:09:56 -591.825646 49.1710 BFGS: 5 15:09:56 -596.499735 12.1871 BFGS: 6 15:09:56 -613.103925 8.3847 BFGS: 7 15:09:57 -615.089432 8.0993 BFGS: 8 15:09:57 -609.136128 9.0549 BFGS: 9 15:09:57 -615.765308 8.0569 BFGS: 10 15:09:58 -613.357741 5.2488 BFGS: 11 15:09:58 -615.012892 6.0857 BFGS: 12 15:09:58 -616.374926 6.3338 BFGS: 13 15:09:59 -618.113329 6.4788 BFGS: 14 15:09:59 -604.538042 9.7313 BFGS: 15 15:09:59 -618.493377 13.4631 BFGS: 16 15:09:59 -615.206772 11.1566 BFGS: 17 15:10:00 -617.420547 4.9475 BFGS: 18 15:10:00 -618.137920 4.6382 BFGS: 19 15:10:00 -619.728498 5.2722 BFGS: 20 15:10:00 -608.222696 11.9661 BFGS: 21 15:10:01 -620.490539 5.1427 BFGS: 22 15:10:01 -619.000047 3.1494 BFGS: 23 15:10:01 -619.478228 3.5075 BFGS: 24 15:10:02 -603.946299 11.8018 BFGS: 25 15:10:02 -620.778763 2.9215 BFGS: 26 15:10:02 -619.414672 15.3937 BFGS: 27 15:10:03 -620.910530 1.5834 BFGS: 28 15:10:03 -620.950319 0.8097 BFGS: 29 15:10:03 -620.990475 0.8941 BFGS: 30 15:10:03 -621.011319 0.8881 BFGS: 31 15:10:04 -621.061291 0.5202 BFGS: 32 15:10:04 -621.074920 0.5700 BFGS: 33 15:10:04 -621.109283 0.6280 BFGS: 34 15:10:04 -621.144301 0.6587 BFGS: 35 15:10:05 -621.180413 0.7541 BFGS: 36 15:10:05 -621.217094 0.8080 BFGS: 37 15:10:05 -621.253731 0.8315 BFGS: 38 15:10:05 -621.289770 0.8332 BFGS: 39 15:10:05 -621.324752 0.8193 BFGS: 40 15:10:06 -621.358313 0.7945 BFGS: 41 15:10:06 -621.390180 0.7625 BFGS: 42 15:10:06 -621.420145 0.7257 BFGS: 43 15:10:06 -621.448007 0.6857 BFGS: 44 15:10:07 -621.473406 0.6385 BFGS: 45 15:10:07 -621.496986 0.6003 BFGS: 46 15:10:07 -621.518631 0.5661 BFGS: 47 15:10:07 -621.538328 0.5350 BFGS: 48 15:10:07 -621.556118 0.5074 BFGS: 49 15:10:08 -621.572075 0.4840 BFGS: 50 15:10:08 -621.586301 0.4654 BFGS: 51 15:10:08 -621.598918 0.4518 BFGS: 52 15:10:08 -621.610069 0.4435 BFGS: 53 15:10:08 -621.619908 0.4399 BFGS: 54 15:10:09 -621.628595 0.4401 BFGS: 55 15:10:09 -621.636287 0.4427 BFGS: 56 15:10:09 -621.643122 0.4459 BFGS: 57 15:10:09 -621.649209 0.4472 BFGS: 58 15:10:09 -621.654610 0.4437 BFGS: 59 15:10:10 -621.659331 0.4315 BFGS: 60 15:10:10 -621.663320 0.4056 BFGS: 61 15:10:10 -621.666520 0.3587 BFGS: 62 15:10:10 -621.669117 0.2792 BFGS: 63 15:10:11 -621.673214 0.2047 BFGS: 64 15:10:11 -621.683307 0.1640 BFGS: 65 15:10:11 -621.695832 0.1725 BFGS: 66 15:10:11 -621.704335 0.1693 BFGS: 67 15:10:12 -621.708657 0.1668 BFGS: 68 15:10:12 -621.719522 0.1828 BFGS: 69 15:10:12 -621.732885 0.2448 BFGS: 70 15:10:12 -621.745823 0.2702 BFGS: 71 15:10:13 -621.754598 0.2596 BFGS: 72 15:10:13 -621.761786 0.2344 BFGS: 73 15:10:13 -621.768099 0.2039 BFGS: 74 15:10:13 -621.773829 0.1729 BFGS: 75 15:10:14 -621.779129 0.1447 BFGS: 76 15:10:14 -621.784085 0.1216 BFGS: 77 15:10:14 -621.788752 0.1061 BFGS: 78 15:10:14 -621.793164 0.0998 BFGS: 79 15:10:14 -621.797342 0.1023 BFGS: 80 15:10:14 -621.801295 0.1110 BFGS: 81 15:10:15 -621.805026 0.1227 BFGS: 82 15:10:15 -621.808539 0.1347 BFGS: 83 15:10:15 -621.811840 0.1450 BFGS: 84 15:10:15 -621.814951 0.1515 BFGS: 85 15:10:15 -621.816556 0.1518 BFGS: 86 15:10:15 -621.819610 0.1390 BFGS: 87 15:10:15 -621.822664 0.1135 BFGS: 88 15:10:15 -621.826990 0.1035 BFGS: 89 15:10:15 -621.831799 0.1093 BFGS: 90 15:10:16 -621.836605 0.1125 BFGS: 91 15:10:16 -621.841176 0.1129 BFGS: 92 15:10:16 -621.845622 0.1117 BFGS: 93 15:10:16 -621.850134 0.1020 BFGS: 94 15:10:16 -621.854958 0.0919 BFGS: 95 15:10:16 -621.859997 0.0808 BFGS: 96 15:10:16 -621.865154 0.0708 BFGS: 97 15:10:16 -621.870348 0.0642 BFGS: 98 15:10:16 -621.875502 0.0677 BFGS: 99 15:10:17 -621.880590 0.0733 BFGS: 100 15:10:17 -621.885552 0.0778 BFGS: 101 15:10:17 -621.890325 0.0822 BFGS: 102 15:10:17 -621.894830 0.0828 BFGS: 103 15:10:17 -621.898991 0.0826 BFGS: 104 15:10:17 -621.902739 0.0716 BFGS: 105 15:10:18 -621.905932 0.0601 BFGS: 106 15:10:18 -621.907793 0.0572 BFGS: 107 15:10:18 -621.907671 0.0523 BFGS: 108 15:10:19 -621.907456 0.0568 BFGS: 109 15:10:19 -621.906619 0.0704 BFGS: 110 15:10:19 -621.905819 0.0854 BFGS: 111 15:10:20 -621.905157 0.0867 BFGS: 112 15:10:20 -621.905106 0.0759 BFGS: 113 15:10:20 -621.905701 0.0618 BFGS: 114 15:10:20 -621.906769 0.0481 BFGS: 115 15:10:21 -621.908173 0.0384 BFGS: 116 15:10:21 -621.909805 0.0348 BFGS: 117 15:10:21 -621.911562 0.0387 BFGS: 118 15:10:21 -621.913350 0.0426 BFGS: 119 15:10:21 -621.915083 0.0463 BFGS: 120 15:10:22 -621.916687 0.0498 BFGS: 121 15:10:22 -621.918107 0.0530 BFGS: 122 15:10:22 -621.919302 0.0561 BFGS: 123 15:10:22 -621.920443 0.0566 BFGS: 124 15:10:22 -621.921692 0.0558 BFGS: 125 15:10:23 -621.924550 0.0522 BFGS: 126 15:10:23 -621.928183 0.0465 BFGS: 127 15:10:23 -621.931807 0.0402 BFGS: 128 15:10:23 -621.935426 0.0441 BFGS: 129 15:10:23 -621.939024 0.0545 BFGS: 130 15:10:24 -621.942565 0.0626 BFGS: 131 15:10:24 -621.945987 0.0673 BFGS: 132 15:10:24 -621.949197 0.0678 BFGS: 133 15:10:25 -621.951922 0.0635 BFGS: 134 15:10:25 -621.953998 0.0544 BFGS: 135 15:10:25 -621.955411 0.0400 BFGS: 136 15:10:25 -621.956107 0.0181 BFGS: 137 15:10:26 -621.956054 0.0120 BFGS: 138 15:10:26 -621.955927 0.0012 BFGS: 139 15:10:26 -621.955933 0.0006 BFGS: 140 15:10:26 -621.955948 0.0001 BFGS: 141 15:10:27 -621.955952 0.0001 BFGS: 142 15:10:27 -621.955953 0.0000 BFGS: 143 15:10:27 -621.955952 0.0000 BFGS: 144 15:10:28 -621.955952 0.0000 BFGS: 145 15:10:28 -621.955952 0.0000 BFGS: 146 15:10:28 -621.955952 0.0000 BFGS: 147 15:10:28 -621.955952 0.0000 BFGS: 148 15:10:28 -621.955952 0.0000 Minimization converged after 148 steps. Maximum force component: 6.024792974415102e-09 eV/Angstrom Maximum stress component: 1.1140710383155112e-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', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.09510936e-01 0.00000000e+00 0.00000000e+00] [1.90489064e-01 9.05796311e-33 0.00000000e+00] [4.40489064e-01 2.50000000e-01 2.50000000e-01] [5.95109356e-02 2.50000000e-01 2.50000000e-01] [8.09510936e-01 5.00000000e-01 5.00000000e-01] [1.90489064e-01 5.00000000e-01 5.00000000e-01] [4.40489064e-01 7.50000000e-01 7.50000000e-01] [5.95109356e-02 7.50000000e-01 7.50000000e-01] [3.09510936e-01 0.00000000e+00 5.00000000e-01] [6.90489064e-01 0.00000000e+00 5.00000000e-01] [9.40489064e-01 2.50000000e-01 7.50000000e-01] [5.59510936e-01 2.50000000e-01 7.50000000e-01] [3.09510936e-01 5.00000000e-01 0.00000000e+00] [6.90489064e-01 5.00000000e-01 0.00000000e+00] [9.40489064e-01 7.50000000e-01 2.50000000e-01] [5.59510936e-01 7.50000000e-01 2.50000000e-01] [3.40408663e-01 0.00000000e+00 0.00000000e+00] [6.59591337e-01 1.82535641e-32 0.00000000e+00] [9.09591337e-01 2.50000000e-01 2.50000000e-01] [5.90408663e-01 2.50000000e-01 2.50000000e-01] [3.40408663e-01 5.00000000e-01 5.00000000e-01] [6.59591337e-01 5.00000000e-01 5.00000000e-01] [9.09591337e-01 7.50000000e-01 7.50000000e-01] [5.90408663e-01 7.50000000e-01 7.50000000e-01] [8.40408663e-01 2.24914866e-32 5.00000000e-01] [1.59591337e-01 1.32318772e-32 5.00000000e-01] [4.09591337e-01 2.50000000e-01 7.50000000e-01] [9.04086628e-02 2.50000000e-01 7.50000000e-01] [8.40408663e-01 5.00000000e-01 7.01187082e-33] [1.59591337e-01 5.00000000e-01 0.00000000e+00] [4.09591337e-01 7.50000000e-01 2.50000000e-01] [9.04086628e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.56527096e-01 0.00000000e+00] [1.00000000e+00 1.43472904e-01 0.00000000e+00] [2.50000000e-01 3.93472904e-01 2.50000000e-01] [2.50000000e-01 1.06527096e-01 2.50000000e-01] [1.00000000e+00 3.56527096e-01 5.00000000e-01] [1.00000000e+00 6.43472904e-01 5.00000000e-01] [2.50000000e-01 8.93472904e-01 7.50000000e-01] [2.50000000e-01 6.06527096e-01 7.50000000e-01] [5.00000000e-01 8.56527096e-01 5.00000000e-01] [5.00000000e-01 1.43472904e-01 5.00000000e-01] [7.50000000e-01 3.93472904e-01 7.50000000e-01] [7.50000000e-01 1.06527096e-01 7.50000000e-01] [5.00000000e-01 3.56527096e-01 2.31173887e-32] [5.00000000e-01 6.43472904e-01 0.00000000e+00] [7.50000000e-01 8.93472904e-01 2.50000000e-01] [7.50000000e-01 6.06527096e-01 2.50000000e-01] [4.27443996e-01 1.88100413e-01 4.96047210e-01] [5.72556004e-01 8.11899587e-01 4.96047210e-01] [5.72556004e-01 1.88100413e-01 5.03952790e-01] [4.27443996e-01 8.11899587e-01 5.03952790e-01] [8.22556004e-01 6.18995869e-02 7.53952790e-01] [6.77443996e-01 4.38100413e-01 7.53952790e-01] [6.77443996e-01 6.18995869e-02 7.46047210e-01] [8.22556004e-01 4.38100413e-01 7.46047210e-01] [4.27443996e-01 6.88100413e-01 9.96047210e-01] [5.72556004e-01 3.11899587e-01 9.96047210e-01] [5.72556004e-01 6.88100413e-01 3.95278989e-03] [4.27443996e-01 3.11899587e-01 3.95278989e-03] [8.22556004e-01 5.61899587e-01 2.53952790e-01] [6.77443996e-01 9.38100413e-01 2.53952790e-01] [6.77443996e-01 5.61899587e-01 2.46047210e-01] [8.22556004e-01 9.38100413e-01 2.46047210e-01] [9.27443996e-01 1.88100413e-01 9.96047210e-01] [7.25560039e-02 8.11899587e-01 9.96047210e-01] [7.25560039e-02 1.88100413e-01 3.95278989e-03] [9.27443996e-01 8.11899587e-01 3.95278989e-03] [3.22556004e-01 6.18995869e-02 2.53952790e-01] [1.77443996e-01 4.38100413e-01 2.53952790e-01] [1.77443996e-01 6.18995869e-02 2.46047210e-01] [3.22556004e-01 4.38100413e-01 2.46047210e-01] [9.27443996e-01 6.88100413e-01 4.96047210e-01] [7.25560039e-02 3.11899587e-01 4.96047210e-01] [7.25560039e-02 6.88100413e-01 5.03952790e-01] [9.27443996e-01 3.11899587e-01 5.03952790e-01] [3.22556004e-01 5.61899587e-01 7.53952790e-01] [1.77443996e-01 9.38100413e-01 7.53952790e-01] [1.77443996e-01 5.61899587e-01 7.46047210e-01] [3.22556004e-01 9.38100413e-01 7.46047210e-01]] cellpar = Cell([20.948569667495544, 15.655585033998056, 4.901241544014401]) forces = [[ 0.00000000e+00 4.74243033e-27 0.00000000e+00] [-3.17289747e-27 -1.97601264e-28 -1.73214623e-27] [ 1.12373452e-27 1.58081011e-27 7.42348385e-28] [ 0.00000000e+00 1.58081011e-27 4.94898924e-28] [-9.18818224e-27 7.90405055e-28 1.23724731e-27] [ 1.98306092e-27 0.00000000e+00 1.73214623e-27] [-2.11526498e-27 7.90405055e-28 0.00000000e+00] [-6.34579493e-27 -2.37121516e-27 9.89797847e-28] [-2.16742361e-27 0.00000000e+00 -9.89797847e-28] [-6.34579493e-27 -7.90405055e-28 9.89797847e-28] [-4.23052995e-27 -1.58081011e-27 -7.42348385e-28] [-5.02375432e-27 -2.37121516e-27 -8.66073116e-28] [-2.11526498e-27 2.37121516e-27 1.23724731e-27] [ 0.00000000e+00 7.90405055e-28 9.89797847e-28] [ 2.11526498e-27 7.90405055e-28 2.47449462e-28] [ 4.23052995e-27 0.00000000e+00 -2.47449462e-27] [-2.34819818e-09 0.00000000e+00 0.00000000e+00] [ 2.34819818e-09 0.00000000e+00 6.18623655e-29] [ 2.34819818e-09 -1.97601264e-28 -5.41295698e-29] [-2.34819818e-09 -7.90405055e-28 -1.15991935e-28] [-2.34819818e-09 7.90405055e-28 6.18623655e-29] [ 2.34819818e-09 -7.90405055e-28 0.00000000e+00] [ 2.34819818e-09 -6.91604423e-28 -6.18623655e-29] [-2.34819818e-09 -6.91604423e-28 -7.73279568e-29] [-2.34819818e-09 -7.90405055e-28 1.23724731e-28] [ 2.34819818e-09 0.00000000e+00 0.00000000e+00] [ 2.34819818e-09 -9.88006319e-29 -7.73279568e-30] [-2.34819818e-09 -9.88006319e-29 -5.41295698e-29] [-2.34819818e-09 -7.90405055e-28 0.00000000e+00] [ 2.34819818e-09 -7.90405055e-28 6.18623655e-29] [ 2.34819818e-09 -6.91604423e-28 -5.41295698e-29] [-2.34819818e-09 8.89205687e-28 -1.31457527e-28] [-2.99069865e-09 0.00000000e+00 0.00000000e+00] [ 2.99069865e-09 -7.90405055e-28 6.18623655e-29] [ 2.99069865e-09 1.97601264e-28 -2.31983870e-29] [-2.99069865e-09 4.94003159e-28 8.50607525e-29] [-2.99069865e-09 -7.90405055e-28 0.00000000e+00] [ 2.99069865e-09 7.90405055e-28 -6.18623655e-29] [ 2.99069865e-09 -1.77841137e-27 -1.00526344e-28] [-2.99069865e-09 2.96401896e-28 -8.50607525e-29] [-2.99069865e-09 1.58081011e-27 6.18623655e-29] [ 2.99069865e-09 0.00000000e+00 0.00000000e+00] [ 2.99069865e-09 -1.23500790e-27 -7.73279568e-29] [-2.99069865e-09 1.48200948e-28 7.73279568e-30] [-2.99069865e-09 7.90405055e-28 6.18623655e-29] [ 2.99069865e-09 1.58081011e-27 1.23724731e-28] [ 2.99069865e-09 -4.44602843e-28 -3.86639784e-29] [-2.99069865e-09 -1.13620727e-27 -1.54655914e-29] [ 0.00000000e+00 -6.02479297e-09 3.09311827e-29] [ 0.00000000e+00 6.02479297e-09 -3.09311827e-29] [ 5.28816244e-28 6.02479297e-09 -6.18623655e-29] [ 1.58644873e-27 -6.02479297e-09 1.54655914e-29] [-2.11526498e-27 -6.02479297e-09 4.63967741e-29] [-2.11526498e-27 6.02479297e-09 4.63967741e-29] [ 1.58644873e-27 6.02479297e-09 -3.09311827e-29] [-5.28816244e-28 -6.02479297e-09 0.00000000e+00] [ 0.00000000e+00 -6.02479297e-09 1.54655914e-29] [ 4.23052995e-27 6.02479297e-09 -1.54655914e-29] [-5.28816244e-27 6.02479297e-09 -1.54655914e-29] [-1.58644873e-27 -6.02479297e-09 -1.54655914e-29] [ 1.05763249e-27 -6.02479297e-09 1.54655914e-29] [ 3.17289747e-27 6.02479297e-09 -1.54655914e-29] [-5.28816244e-28 6.02479297e-09 -1.54655914e-29] [-1.05763249e-27 -6.02479297e-09 -4.63967741e-29] [-5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 8.01544495e-10] [ 5.35521976e-09 9.93539197e-10 8.01544495e-10] [-5.35521976e-09 -9.93539197e-10 8.01544495e-10] [-5.35521976e-09 9.93539197e-10 -8.01544495e-10] [ 5.35521976e-09 -9.93539197e-10 -8.01544495e-10]] stress = [-7.92365569e-11 1.11407104e-10 1.01992108e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.382694734456023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1