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 16:10:49 -574.868635 9.921411 BFGS: 1 16:10:50 -580.694085 3.563588 BFGS: 2 16:10:50 -581.797417 1.583633 BFGS: 3 16:10:51 -582.049513 0.980547 BFGS: 4 16:10:52 -582.091743 0.903999 BFGS: 5 16:10:52 -582.174434 0.805926 BFGS: 6 16:10:54 -582.251722 0.747288 BFGS: 7 16:10:55 -582.327363 0.702520 BFGS: 8 16:10:55 -582.405901 0.661990 BFGS: 9 16:10:56 -582.472363 0.621586 BFGS: 10 16:10:57 -582.535717 0.613445 BFGS: 11 16:10:58 -582.592304 0.569333 BFGS: 12 16:10:59 -582.643432 0.525118 BFGS: 13 16:11:00 -582.689117 0.481716 BFGS: 14 16:11:00 -582.729344 0.439976 BFGS: 15 16:11:02 -582.764039 0.400645 BFGS: 16 16:11:03 -582.793174 0.364378 BFGS: 17 16:11:03 -582.816949 0.400034 BFGS: 18 16:11:04 -582.836017 0.438072 BFGS: 19 16:11:05 -582.851777 0.459785 BFGS: 20 16:11:06 -582.866541 0.460571 BFGS: 21 16:11:07 -582.881859 0.424853 BFGS: 22 16:11:08 -582.900493 0.369532 BFGS: 23 16:11:09 -582.920980 0.306378 BFGS: 24 16:11:10 -582.940077 0.278873 BFGS: 25 16:11:11 -582.964177 0.282503 BFGS: 26 16:11:11 -582.985881 0.283620 BFGS: 27 16:11:12 -583.009245 0.283375 BFGS: 28 16:11:12 -583.032750 0.282196 BFGS: 29 16:11:13 -583.056154 0.287553 BFGS: 30 16:11:14 -583.079536 0.297475 BFGS: 31 16:11:15 -583.102901 0.304531 BFGS: 32 16:11:16 -583.122037 0.309414 BFGS: 33 16:11:17 -583.144287 0.312374 BFGS: 34 16:11:18 -583.166956 0.313601 BFGS: 35 16:11:19 -583.189725 0.313632 BFGS: 36 16:11:20 -583.212428 0.312675 BFGS: 37 16:11:21 -583.234970 0.310872 BFGS: 38 16:11:22 -583.257294 0.308342 BFGS: 39 16:11:23 -583.279361 0.305181 BFGS: 40 16:11:24 -583.301138 0.301470 BFGS: 41 16:11:25 -583.322600 0.297276 BFGS: 42 16:11:26 -583.343724 0.292656 BFGS: 43 16:11:27 -583.364488 0.287660 BFGS: 44 16:11:27 -583.384871 0.282329 BFGS: 45 16:11:28 -583.404853 0.276697 BFGS: 46 16:11:29 -583.424416 0.270795 BFGS: 47 16:11:30 -583.443541 0.264649 BFGS: 48 16:11:31 -583.462208 0.258281 BFGS: 49 16:11:32 -583.480399 0.251712 BFGS: 50 16:11:33 -583.498094 0.244959 BFGS: 51 16:11:34 -583.515269 0.238039 BFGS: 52 16:11:35 -583.531898 0.230970 BFGS: 53 16:11:36 -583.547942 0.225242 BFGS: 54 16:11:37 -583.563335 0.225755 BFGS: 55 16:11:37 -583.577886 0.226052 BFGS: 56 16:11:38 -583.591175 0.225516 BFGS: 57 16:11:39 -583.604658 0.225663 BFGS: 58 16:11:40 -583.617998 0.225767 BFGS: 59 16:11:41 -583.631031 0.225877 BFGS: 60 16:11:42 -583.643670 0.225980 BFGS: 61 16:11:42 -583.655867 0.226061 BFGS: 62 16:11:43 -583.667590 0.226107 BFGS: 63 16:11:44 -583.678819 0.226109 BFGS: 64 16:11:45 -583.689534 0.226056 BFGS: 65 16:11:45 -583.699724 0.225943 BFGS: 66 16:11:46 -583.709376 0.225761 BFGS: 67 16:11:47 -583.718482 0.225503 BFGS: 68 16:11:48 -583.727033 0.225161 BFGS: 69 16:11:49 -583.735023 0.224729 BFGS: 70 16:11:50 -583.742448 0.224198 BFGS: 71 16:11:51 -583.749303 0.223560 BFGS: 72 16:11:52 -583.755589 0.222808 BFGS: 73 16:11:53 -583.761307 0.221931 BFGS: 74 16:11:54 -583.766460 0.220919 BFGS: 75 16:11:55 -583.771057 0.219760 BFGS: 76 16:11:56 -583.775110 0.218441 BFGS: 77 16:11:57 -583.778637 0.216944 BFGS: 78 16:11:58 -583.781667 0.215248 BFGS: 79 16:11:59 -583.784239 0.213327 BFGS: 80 16:12:00 -583.786412 0.211146 BFGS: 81 16:12:01 -583.788273 0.208663 BFGS: 82 16:12:02 -583.789950 0.205825 BFGS: 83 16:12:03 -583.791617 0.202578 BFGS: 84 16:12:04 -583.793489 0.198884 BFGS: 85 16:12:06 -583.795781 0.194728 BFGS: 86 16:12:07 -583.798664 0.190171 BFGS: 87 16:12:08 -583.802254 0.185211 BFGS: 88 16:12:09 -583.806611 0.179947 BFGS: 89 16:12:10 -583.811757 0.174430 BFGS: 90 16:12:11 -583.817689 0.168721 BFGS: 91 16:12:13 -583.824386 0.162870 BFGS: 92 16:12:14 -583.831820 0.156918 BFGS: 93 16:12:15 -583.839959 0.150903 BFGS: 94 16:12:16 -583.848766 0.144854 BFGS: 95 16:12:17 -583.858151 0.138831 BFGS: 96 16:12:18 -583.867628 0.133120 BFGS: 97 16:12:20 -583.877181 0.127689 BFGS: 98 16:12:21 -583.886790 0.122548 BFGS: 99 16:12:22 -583.896437 0.117629 BFGS: 100 16:12:24 -583.906103 0.113136 BFGS: 101 16:12:25 -583.915769 0.113954 BFGS: 102 16:12:26 -583.925416 0.114438 BFGS: 103 16:12:27 -583.935026 0.114614 BFGS: 104 16:12:28 -583.944581 0.114502 BFGS: 105 16:12:29 -583.954064 0.114126 BFGS: 106 16:12:30 -583.963459 0.113503 BFGS: 107 16:12:32 -583.972750 0.112652 BFGS: 108 16:12:32 -583.981921 0.111588 BFGS: 109 16:12:33 -583.990959 0.110325 BFGS: 110 16:12:34 -583.999849 0.108879 BFGS: 111 16:12:35 -584.008580 0.107262 BFGS: 112 16:12:35 -584.017139 0.105486 BFGS: 113 16:12:36 -584.025515 0.103562 BFGS: 114 16:12:37 -584.033698 0.101501 BFGS: 115 16:12:37 -584.041678 0.099312 BFGS: 116 16:12:38 -584.049447 0.097004 BFGS: 117 16:12:38 -584.056996 0.094585 BFGS: 118 16:12:39 -584.064317 0.092063 BFGS: 119 16:12:40 -584.071404 0.089446 BFGS: 120 16:12:41 -584.078250 0.086740 BFGS: 121 16:12:41 -584.084850 0.083951 BFGS: 122 16:12:42 -584.091198 0.081084 BFGS: 123 16:12:43 -584.097289 0.078146 BFGS: 124 16:12:43 -584.103120 0.075140 BFGS: 125 16:12:44 -584.108686 0.072072 BFGS: 126 16:12:45 -584.113984 0.068945 BFGS: 127 16:12:45 -584.119010 0.065763 BFGS: 128 16:12:46 -584.123762 0.062529 BFGS: 129 16:12:47 -584.128238 0.059246 BFGS: 130 16:12:48 -584.132434 0.055916 BFGS: 131 16:12:49 -584.136348 0.052543 BFGS: 132 16:12:49 -584.139980 0.049127 BFGS: 133 16:12:50 -584.143328 0.045671 BFGS: 134 16:12:51 -584.146389 0.042176 BFGS: 135 16:12:52 -584.149164 0.038642 BFGS: 136 16:12:52 -584.151650 0.035070 BFGS: 137 16:12:53 -584.153847 0.031459 BFGS: 138 16:12:54 -584.155754 0.027808 BFGS: 139 16:12:54 -584.157370 0.024115 BFGS: 140 16:12:55 -584.158695 0.020377 BFGS: 141 16:12:56 -584.159728 0.016587 BFGS: 142 16:12:57 -584.160468 0.012737 BFGS: 143 16:12:58 -584.160916 0.008809 BFGS: 144 16:13:00 -584.161070 0.004775 BFGS: 145 16:13:01 -584.161006 0.002082 BFGS: 146 16:13:02 -584.161017 0.001626 BFGS: 147 16:13:04 -584.161082 0.000613 BFGS: 148 16:13:05 -584.161089 0.000589 BFGS: 149 16:13:07 -584.161092 0.000256 BFGS: 150 16:13:09 -584.161088 0.000230 BFGS: 151 16:13:10 -584.161082 0.000044 BFGS: 152 16:13:12 -584.161080 0.000027 BFGS: 153 16:13:13 -584.161079 0.000033 BFGS: 154 16:13:14 -584.161079 0.000021 BFGS: 155 16:13:15 -584.161079 0.000006 BFGS: 156 16:13:16 -584.161079 0.000005 BFGS: 157 16:13:16 -584.161079 0.000004 BFGS: 158 16:13:18 -584.161080 0.000003 BFGS: 159 16:13:19 -584.161080 0.000002 BFGS: 160 16:13:21 -584.161080 0.000001 BFGS: 161 16:13:22 -584.161080 0.000000 BFGS: 162 16:13:24 -584.161080 0.000000 BFGS: 163 16:13:25 -584.161080 0.000000 Minimization converged after 163 steps. Maximum force component: 3.4707366359246104e-09 eV/Angstrom Maximum stress component: 1.1133962591084278e-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 1.88667795e-32 0.00000000e+00] [9.50001677e-01 0.00000000e+00 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 0.00000000e+00 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 2.47093203e-32] [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 1.90725723e-32 7.95516641e-17] [3.40221212e-01 0.00000000e+00 4.52235306e-33] [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 1.09821368e-32 5.00000000e-01] [8.40221212e-01 1.44472779e-32 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 1.01397783e-32] [9.02212120e-02 7.50000000e-01 2.50000000e-01] [4.09778788e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.78382351e-01 8.95805307e-33] [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 9.03746505e-33] [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([22.815432695325136, 10.035910343698802, 5.925735385398616]) forces = [[ 5.75942492e-28 -2.05840370e-27 -1.79503910e-27] [ 1.43985623e-28 1.20337447e-27 -1.49586591e-27] [-1.43985623e-27 -3.22219349e-27 -8.97519548e-28] [ 4.67953275e-28 8.86696980e-28 7.47932957e-28] [-1.43985623e-28 1.01336798e-27 -5.98346365e-28] [ 2.87971246e-28 4.75016239e-28 -4.11363126e-28] [-1.07989217e-28 1.01336798e-27 -5.98346365e-28] [ 5.75942492e-28 4.43348490e-28 5.98346365e-28] [-2.15978435e-28 1.01336798e-27 1.79503910e-27] [ 4.85951478e-28 1.14003897e-27 1.86983239e-27] [ 2.15978435e-28 1.01336798e-27 -7.47932957e-28] [-2.87971246e-28 1.61505521e-27 5.98346365e-28] [ 1.15188498e-27 1.74172621e-27 1.19669273e-27] [ 0.00000000e+00 8.86696980e-28 0.00000000e+00] [ 2.15978435e-28 1.01336798e-27 -5.98346365e-28] [-5.75942492e-28 -1.26670997e-28 0.00000000e+00] [-4.12336562e-10 -4.05347191e-27 1.19669273e-27] [ 4.12336562e-10 -2.02673595e-27 2.39338546e-27] [ 4.12336562e-10 3.19646344e-28 1.47716759e-27] [-4.12336562e-10 5.29643107e-27 -1.16864525e-28] [-4.12336562e-10 -4.37014940e-27 -1.47716759e-27] [ 4.12336562e-10 2.81051275e-27 1.16864525e-28] [ 4.12336562e-10 4.05347191e-27 -1.19669273e-27] [-4.12336562e-10 7.67942920e-28 -2.27885823e-27] [-4.12336562e-10 -4.78183014e-27 -2.26249719e-27] [ 4.12336562e-10 -8.39195356e-28 -7.29234633e-28] [ 4.12336562e-10 -4.27514615e-28 -1.99370879e-27] [-4.12336562e-10 2.02673595e-27 -1.19669273e-27] [-4.12336562e-10 4.59182364e-28 1.99370879e-27] [ 4.12336562e-10 -2.02673595e-27 1.19669273e-27] [ 4.12336562e-10 4.78183014e-27 4.64653349e-27] [-4.12336562e-10 8.43153824e-28 7.38583795e-28] [ 2.56932742e-10 -4.75016239e-29 0.00000000e+00] [-2.56932742e-10 7.91693732e-30 0.00000000e+00] [-2.56932742e-10 -7.91693732e-29 0.00000000e+00] [ 2.56932742e-10 7.91693732e-30 4.67458098e-30] [ 2.56932742e-10 -1.58338746e-29 -2.33729049e-30] [-2.56932742e-10 -7.91693732e-30 -4.67458098e-30] [-2.56932742e-10 1.18754060e-29 0.00000000e+00] [ 2.56932742e-10 8.70863105e-29 1.16864525e-30] [ 2.56932742e-10 7.91693732e-30 0.00000000e+00] [-2.56932742e-10 -7.91693732e-30 -9.34916196e-30] [-2.56932742e-10 -2.37508120e-29 -1.16864525e-30] [ 2.56932742e-10 -1.18754060e-29 -2.04512918e-30] [ 2.56932742e-10 3.95846866e-29 0.00000000e+00] [-2.56932742e-10 7.91693732e-30 4.67458098e-30] [-2.56932742e-10 -7.91693732e-30 -9.34916196e-30] [ 2.56932742e-10 3.95846866e-29 2.33729049e-30] [-6.47935304e-28 -1.05602656e-11 4.23633901e-30] [ 2.15978435e-28 1.05602656e-11 -2.33729049e-30] [ 4.31956869e-28 1.05602656e-11 -2.33729049e-30] [ 2.87971246e-28 -1.05602656e-11 2.33729049e-30] [-1.43985623e-28 -1.05602656e-11 2.33729049e-30] [-2.87971246e-28 1.05602656e-11 -7.01187147e-30] [ 0.00000000e+00 1.05602656e-11 -4.67458098e-30] [ 0.00000000e+00 -1.05602656e-11 2.33729049e-30] [ 0.00000000e+00 -1.05602656e-11 0.00000000e+00] [ 0.00000000e+00 1.05602656e-11 -4.67458098e-30] [-7.19928116e-29 1.05602656e-11 7.01187147e-30] [-2.87971246e-28 -1.05602656e-11 -4.67458098e-30] [-2.87971246e-28 -1.05602656e-11 0.00000000e+00] [-2.87971246e-28 1.05602656e-11 0.00000000e+00] [ 0.00000000e+00 1.05602656e-11 4.67458098e-30] [-3.59964058e-28 -1.05602656e-11 -7.01187147e-30] [ 2.83556338e-09 -3.47073664e-09 1.99586931e-09] [-2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 -1.99586931e-09] [-2.83556338e-09 3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 1.99586931e-09] [-2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 -1.99586931e-09] [-2.83556338e-09 3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 1.99586931e-09] [-2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 -1.99586931e-09] [-2.83556338e-09 3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 1.99586931e-09] [-2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 -1.99586931e-09] [-2.83556338e-09 3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 -3.47073664e-09 -1.99586931e-09] [ 2.83556338e-09 3.47073664e-09 1.99586931e-09] [-2.83556338e-09 -3.47073664e-09 1.99586931e-09]] stress = [ 1.49168385e-11 5.14642955e-11 -1.11339626e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.988998143497288 =============================================== ==== 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 16:14:26 -573.165640 17.964338 BFGS: 1 16:14:27 -597.222498 11.080654 BFGS: 2 16:14:29 -611.806671 12.758612 BFGS: 3 16:14:30 -608.867846 4.040141 BFGS: 4 16:14:30 -591.825646 49.170959 BFGS: 5 16:14:31 -596.499735 12.187144 BFGS: 6 16:14:32 -613.103925 8.384687 BFGS: 7 16:14:33 -615.089432 8.099346 BFGS: 8 16:14:34 -609.136128 9.054870 BFGS: 9 16:14:35 -615.765308 8.056917 BFGS: 10 16:14:36 -613.357741 5.248848 BFGS: 11 16:14:38 -615.012891 6.085661 BFGS: 12 16:14:39 -616.374927 6.333751 BFGS: 13 16:14:40 -618.113327 6.478808 BFGS: 14 16:14:42 -604.538046 9.731288 BFGS: 15 16:14:43 -618.493384 13.463063 BFGS: 16 16:14:44 -615.206767 11.156609 BFGS: 17 16:14:46 -617.420550 4.947488 BFGS: 18 16:14:47 -618.137924 4.638193 BFGS: 19 16:14:49 -619.728506 5.272159 BFGS: 20 16:14:50 -608.222721 11.966084 BFGS: 21 16:14:51 -620.490535 5.142744 BFGS: 22 16:14:53 -619.000033 3.149355 BFGS: 23 16:14:54 -619.478217 3.507448 BFGS: 24 16:14:55 -603.946157 11.802131 BFGS: 25 16:14:56 -620.778795 2.921246 BFGS: 26 16:14:57 -619.414613 15.393848 BFGS: 27 16:14:58 -620.910539 1.583148 BFGS: 28 16:14:58 -620.950321 0.809537 BFGS: 29 16:14:59 -620.990479 0.894123 BFGS: 30 16:15:00 -621.011325 0.888129 BFGS: 31 16:15:01 -621.061290 0.520230 BFGS: 32 16:15:01 -621.074917 0.569998 BFGS: 33 16:15:02 -621.109286 0.627987 BFGS: 34 16:15:03 -621.144308 0.658882 BFGS: 35 16:15:04 -621.180422 0.754290 BFGS: 36 16:15:04 -621.217105 0.808204 BFGS: 37 16:15:05 -621.253743 0.831773 BFGS: 38 16:15:05 -621.289783 0.833450 BFGS: 39 16:15:06 -621.324765 0.819557 BFGS: 40 16:15:08 -621.358325 0.794818 BFGS: 41 16:15:09 -621.390191 0.762746 BFGS: 42 16:15:10 -621.420157 0.725911 BFGS: 43 16:15:11 -621.448017 0.685961 BFGS: 44 16:15:12 -621.473416 0.638739 BFGS: 45 16:15:13 -621.496995 0.600533 BFGS: 46 16:15:14 -621.518641 0.566293 BFGS: 47 16:15:15 -621.538338 0.535180 BFGS: 48 16:15:16 -621.556128 0.507574 BFGS: 49 16:15:17 -621.572085 0.484136 BFGS: 50 16:15:17 -621.586312 0.465466 BFGS: 51 16:15:18 -621.598930 0.451932 BFGS: 52 16:15:19 -621.610082 0.443551 BFGS: 53 16:15:19 -621.619922 0.439902 BFGS: 54 16:15:20 -621.628610 0.440081 BFGS: 55 16:15:20 -621.636303 0.442697 BFGS: 56 16:15:21 -621.643139 0.445866 BFGS: 57 16:15:22 -621.649227 0.447189 BFGS: 58 16:15:22 -621.654628 0.443654 BFGS: 59 16:15:23 -621.659347 0.431433 BFGS: 60 16:15:23 -621.663335 0.405468 BFGS: 61 16:15:24 -621.666532 0.358549 BFGS: 62 16:15:25 -621.669126 0.278980 BFGS: 63 16:15:26 -621.673222 0.204667 BFGS: 64 16:15:27 -621.683327 0.164032 BFGS: 65 16:15:28 -621.695841 0.172513 BFGS: 66 16:15:29 -621.704335 0.169279 BFGS: 67 16:15:29 -621.708663 0.166827 BFGS: 68 16:15:30 -621.719528 0.182949 BFGS: 69 16:15:31 -621.732894 0.244971 BFGS: 70 16:15:32 -621.745831 0.270396 BFGS: 71 16:15:33 -621.754608 0.259818 BFGS: 72 16:15:34 -621.761798 0.234646 BFGS: 73 16:15:35 -621.768112 0.204118 BFGS: 74 16:15:35 -621.773843 0.173159 BFGS: 75 16:15:36 -621.779143 0.144884 BFGS: 76 16:15:37 -621.784099 0.121790 BFGS: 77 16:15:37 -621.788765 0.106231 BFGS: 78 16:15:38 -621.793176 0.099871 BFGS: 79 16:15:39 -621.797351 0.102325 BFGS: 80 16:15:39 -621.801301 0.110992 BFGS: 81 16:15:40 -621.805030 0.122657 BFGS: 82 16:15:41 -621.808540 0.134662 BFGS: 83 16:15:42 -621.811837 0.144933 BFGS: 84 16:15:42 -621.814945 0.151512 BFGS: 85 16:15:43 -621.816547 0.151813 BFGS: 86 16:15:44 -621.819600 0.139032 BFGS: 87 16:15:45 -621.822651 0.113470 BFGS: 88 16:15:45 -621.826980 0.103527 BFGS: 89 16:15:46 -621.831789 0.109332 BFGS: 90 16:15:47 -621.836595 0.112476 BFGS: 91 16:15:48 -621.841166 0.113007 BFGS: 92 16:15:49 -621.845612 0.111834 BFGS: 93 16:15:49 -621.850123 0.101991 BFGS: 94 16:15:50 -621.854948 0.091918 BFGS: 95 16:15:51 -621.859988 0.080761 BFGS: 96 16:15:51 -621.865145 0.070790 BFGS: 97 16:15:52 -621.870341 0.064163 BFGS: 98 16:15:53 -621.875496 0.067726 BFGS: 99 16:15:53 -621.880586 0.073293 BFGS: 100 16:15:54 -621.885549 0.077822 BFGS: 101 16:15:54 -621.890324 0.082232 BFGS: 102 16:15:55 -621.894829 0.082887 BFGS: 103 16:15:56 -621.898990 0.082669 BFGS: 104 16:15:57 -621.902738 0.071706 BFGS: 105 16:15:58 -621.905931 0.060095 BFGS: 106 16:15:58 -621.907791 0.057134 BFGS: 107 16:15:59 -621.907673 0.052300 BFGS: 108 16:16:00 -621.907464 0.056920 BFGS: 109 16:16:01 -621.906629 0.070646 BFGS: 110 16:16:02 -621.905820 0.085443 BFGS: 111 16:16:03 -621.905160 0.086149 BFGS: 112 16:16:04 -621.905116 0.074895 BFGS: 113 16:16:05 -621.905720 0.060443 BFGS: 114 16:16:06 -621.906797 0.046650 BFGS: 115 16:16:07 -621.908210 0.038044 BFGS: 116 16:16:08 -621.909849 0.034945 BFGS: 117 16:16:08 -621.911616 0.038829 BFGS: 118 16:16:09 -621.913414 0.042624 BFGS: 119 16:16:10 -621.915159 0.046280 BFGS: 120 16:16:11 -621.916778 0.049733 BFGS: 121 16:16:11 -621.918221 0.053026 BFGS: 122 16:16:12 -621.919427 0.056167 BFGS: 123 16:16:13 -621.920591 0.056553 BFGS: 124 16:16:14 -621.921682 0.055823 BFGS: 125 16:16:14 -621.924461 0.052155 BFGS: 126 16:16:15 -621.928084 0.046217 BFGS: 127 16:16:15 -621.931682 0.039715 BFGS: 128 16:16:16 -621.935269 0.047770 BFGS: 129 16:16:17 -621.938834 0.059071 BFGS: 130 16:16:17 -621.942348 0.067687 BFGS: 131 16:16:18 -621.945751 0.072667 BFGS: 132 16:16:18 -621.948959 0.073116 BFGS: 133 16:16:19 -621.951734 0.068445 BFGS: 134 16:16:20 -621.953857 0.058697 BFGS: 135 16:16:20 -621.955320 0.043483 BFGS: 136 16:16:21 -621.956078 0.020736 BFGS: 137 16:16:22 -621.956054 0.012756 BFGS: 138 16:16:22 -621.955955 0.002438 BFGS: 139 16:16:23 -621.955934 0.000635 BFGS: 140 16:16:23 -621.955939 0.000280 BFGS: 141 16:16:24 -621.955947 0.000103 BFGS: 142 16:16:25 -621.955952 0.000009 BFGS: 143 16:16:25 -621.955953 0.000004 BFGS: 144 16:16:25 -621.955952 0.000001 BFGS: 145 16:16:25 -621.955952 0.000000 BFGS: 146 16:16:25 -621.955952 0.000000 BFGS: 147 16:16:26 -621.955952 0.000000 BFGS: 148 16:16:27 -621.955952 0.000000 Minimization converged after 148 steps. Maximum force component: 8.893594689053724e-09 eV/Angstrom Maximum stress component: 1.869585235564873e-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 1.74730975e-32 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 1.51371900e-32 5.00000000e-01] [6.90489064e-01 2.28418241e-32 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 1.68760025e-32 5.64933180e-33] [6.59591337e-01 0.00000000e+00 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 0.00000000e+00 5.00000000e-01] [1.59591337e-01 2.30265537e-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 0.00000000e+00] [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 2.94639569e-33] [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 3.95278990e-03] [4.27443996e-01 3.11899587e-01 3.95278990e-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 3.95278990e-03] [9.27443996e-01 8.11899587e-01 3.95278990e-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([20.9485696676251, 15.65558503400286, 4.901241544049234]) forces = [[-1.58644873e-27 7.90405055e-28 0.00000000e+00] [ 1.05763249e-27 1.18560758e-27 -9.89797847e-28] [-1.58644873e-27 7.90405055e-28 -4.94898924e-28] [ 1.58644873e-27 7.90405055e-28 7.42348385e-28] [ 2.64408122e-27 1.58081011e-27 1.23724731e-28] [ 3.17289747e-27 -1.87721201e-27 1.73987903e-28] [ 1.05763249e-27 1.58081011e-27 3.71174193e-28] [-1.58644873e-27 -1.58081011e-27 -4.94898924e-28] [ 5.28816244e-27 1.58081011e-27 -4.94898924e-28] [ 6.61020305e-28 -1.58081011e-27 0.00000000e+00] [ 1.05763249e-27 -3.95202527e-28 -1.85587096e-28] [ 4.23052995e-27 -1.77841137e-27 8.68006315e-28] [-2.64408122e-27 9.88006319e-28 -2.16518279e-28] [ 1.58644873e-27 1.38320885e-27 6.18623655e-28] [ 2.11526498e-27 1.97601264e-27 -4.94898924e-28] [ 5.28816244e-28 -1.58081011e-27 9.89797847e-28] [-2.07142320e-09 5.92803791e-28 -3.09311827e-29] [ 2.07142320e-09 4.94003159e-28 3.09311827e-29] [ 2.07142320e-09 3.95202527e-28 0.00000000e+00] [-2.07142320e-09 -4.94003159e-28 0.00000000e+00] [-2.07142320e-09 0.00000000e+00 0.00000000e+00] [ 2.07142320e-09 4.94003159e-28 -1.54655914e-29] [ 2.07142320e-09 -5.92803791e-28 0.00000000e+00] [-2.07142320e-09 -9.88006319e-29 0.00000000e+00] [-2.07142320e-09 -6.91604423e-28 -3.86639784e-29] [ 2.07142320e-09 6.42204107e-28 7.73279568e-30] [ 2.07142320e-09 1.97601264e-28 -5.41295698e-29] [-2.07142320e-09 -5.43403475e-28 -2.51315860e-29] [-2.07142320e-09 -1.97601264e-28 -7.73279568e-30] [ 2.07142320e-09 5.43403475e-28 2.31983870e-29] [ 2.07142320e-09 -9.88006319e-29 3.86639784e-29] [-2.07142320e-09 -6.42204107e-28 -5.79959676e-30] [-3.50005367e-09 3.45802211e-28 -7.73279568e-30] [ 3.50005367e-09 -1.97601264e-28 -5.21963709e-29] [ 3.50005367e-09 4.94003159e-29 -2.51315860e-29] [-3.50005367e-09 -1.97601264e-28 8.69939514e-30] [-3.50005367e-09 -4.94003159e-29 1.15991935e-29] [ 3.50005367e-09 1.97601264e-28 5.41295698e-29] [ 3.50005367e-09 -3.45802211e-28 2.31983870e-29] [-3.50005367e-09 1.97601264e-28 -8.69939514e-30] [-3.50005367e-09 -2.96401896e-28 0.00000000e+00] [ 3.50005367e-09 -9.88006319e-29 6.18623655e-29] [ 3.50005367e-09 9.88006319e-29 3.09311827e-29] [-3.50005367e-09 -9.88006319e-29 0.00000000e+00] [-3.50005367e-09 -9.88006319e-29 -3.09311827e-29] [ 3.50005367e-09 -9.88006319e-29 3.09311827e-29] [ 3.50005367e-09 2.96401896e-28 0.00000000e+00] [-3.50005367e-09 9.88006319e-29 -6.18623655e-29] [ 1.05763249e-27 -8.89359469e-09 -1.54655914e-29] [ 1.05763249e-27 8.89359469e-09 1.54655914e-29] [ 2.64408122e-27 8.89359469e-09 -7.73279568e-30] [-1.58644873e-27 -8.89359469e-09 -1.54655914e-29] [ 0.00000000e+00 -8.89359469e-09 -1.54655914e-29] [ 0.00000000e+00 8.89359469e-09 -1.54655914e-29] [ 5.81697869e-27 8.89359469e-09 0.00000000e+00] [ 2.64408122e-27 -8.89359469e-09 -7.73279568e-30] [ 1.05763249e-27 -8.89359469e-09 -7.73279568e-30] [ 1.05763249e-27 8.89359469e-09 -7.73279568e-30] [-3.30510153e-27 8.89359469e-09 -9.66599460e-31] [-3.96612183e-28 -8.89359469e-09 -2.05704448e-29] [ 1.05763249e-27 -8.89359469e-09 -7.73279568e-30] [ 1.05763249e-27 8.89359469e-09 -7.73279568e-30] [ 2.24746904e-27 8.89359469e-09 5.11995652e-30] [ 3.96612183e-28 -8.89359469e-09 9.66599460e-31] [ 6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 9.22696797e-10] [-6.56340952e-09 1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 9.22696797e-10] [-6.56340952e-09 1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 9.22696797e-10] [-6.56340952e-09 1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 9.22696797e-10] [-6.56340952e-09 1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 -1.77335495e-09 9.22696797e-10] [ 6.56340952e-09 1.77335495e-09 -9.22696797e-10] [-6.56340952e-09 -1.77335495e-09 -9.22696797e-10]] stress = [1.86958524e-10 9.57814887e-11 5.86131156e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.3826947344230165 =============================================== 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