element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:48:17 -396.565160 0.4978 BFGS: 1 16:48:17 -396.620087 0.4999 BFGS: 2 16:48:18 -396.738416 0.5005 BFGS: 3 16:48:19 -396.758296 0.4989 BFGS: 4 16:48:19 -396.834931 0.4904 BFGS: 5 16:48:20 -396.901156 0.4804 BFGS: 6 16:48:20 -396.957597 0.4693 BFGS: 7 16:48:21 -397.006131 0.4576 BFGS: 8 16:48:21 -397.049103 0.4482 BFGS: 9 16:48:21 -397.088523 0.4392 BFGS: 10 16:48:21 -397.126034 0.4302 BFGS: 11 16:48:21 -397.162690 0.4209 BFGS: 12 16:48:22 -397.199241 0.4115 BFGS: 13 16:48:22 -397.236094 0.4020 BFGS: 14 16:48:23 -397.273964 0.3924 BFGS: 15 16:48:23 -397.311964 0.3824 BFGS: 16 16:48:24 -397.350516 0.3718 BFGS: 17 16:48:24 -397.389632 0.3614 BFGS: 18 16:48:24 -397.429158 0.3506 BFGS: 19 16:48:24 -397.468947 0.3396 BFGS: 20 16:48:25 -397.508800 0.3283 BFGS: 21 16:48:25 -397.548633 0.3166 BFGS: 22 16:48:25 -397.588300 0.3045 BFGS: 23 16:48:25 -397.627626 0.2922 BFGS: 24 16:48:25 -397.666439 0.2795 BFGS: 25 16:48:25 -397.704556 0.2664 BFGS: 26 16:48:26 -397.741808 0.2531 BFGS: 27 16:48:26 -397.777971 0.2396 BFGS: 28 16:48:26 -397.812858 0.2256 BFGS: 29 16:48:26 -397.846244 0.2111 BFGS: 30 16:48:27 -397.877953 0.1962 BFGS: 31 16:48:27 -397.907753 0.1811 BFGS: 32 16:48:27 -397.935388 0.1654 BFGS: 33 16:48:27 -397.960410 0.1481 BFGS: 34 16:48:28 -397.982820 0.1320 BFGS: 35 16:48:28 -398.002388 0.1155 BFGS: 36 16:48:28 -398.018919 0.0984 BFGS: 37 16:48:28 -398.031948 0.0807 BFGS: 38 16:48:28 -398.041369 0.0624 BFGS: 39 16:48:29 -398.046691 0.0429 BFGS: 40 16:48:29 -398.048142 0.0364 BFGS: 41 16:48:29 -398.049863 0.0357 BFGS: 42 16:48:29 -398.052176 0.0357 BFGS: 43 16:48:29 -398.053660 0.0429 BFGS: 44 16:48:30 -398.054483 0.0489 BFGS: 45 16:48:30 -398.055257 0.0526 BFGS: 46 16:48:30 -398.056407 0.0540 BFGS: 47 16:48:30 -398.057601 0.0506 BFGS: 48 16:48:30 -398.058406 0.0440 BFGS: 49 16:48:31 -398.058818 0.0391 BFGS: 50 16:48:31 -398.059194 0.0362 BFGS: 51 16:48:31 -398.059776 0.0345 BFGS: 52 16:48:31 -398.060457 0.0358 BFGS: 53 16:48:31 -398.061005 0.0394 BFGS: 54 16:48:31 -398.061411 0.0425 BFGS: 55 16:48:32 -398.061860 0.0445 BFGS: 56 16:48:32 -398.062463 0.0442 BFGS: 57 16:48:32 -398.063140 0.0406 BFGS: 58 16:48:33 -398.063747 0.0349 BFGS: 59 16:48:33 -398.064329 0.0294 BFGS: 60 16:48:33 -398.065194 0.0322 BFGS: 61 16:48:33 -398.066702 0.0357 BFGS: 62 16:48:33 -398.068602 0.0372 BFGS: 63 16:48:34 -398.071083 0.0519 BFGS: 64 16:48:34 -398.072878 0.0495 BFGS: 65 16:48:34 -398.073926 0.0335 BFGS: 66 16:48:35 -398.074695 0.0317 BFGS: 67 16:48:35 -398.075414 0.0307 BFGS: 68 16:48:35 -398.076308 0.0399 BFGS: 69 16:48:35 -398.077628 0.0443 BFGS: 70 16:48:35 -398.079035 0.0443 BFGS: 71 16:48:35 -398.080599 0.0406 BFGS: 72 16:48:36 -398.082248 0.0333 BFGS: 73 16:48:36 -398.083861 0.0303 BFGS: 74 16:48:36 -398.085295 0.0296 BFGS: 75 16:48:36 -398.086401 0.0269 BFGS: 76 16:48:37 -398.087003 0.0226 BFGS: 77 16:48:37 -398.087413 0.0235 BFGS: 78 16:48:37 -398.088263 0.0268 BFGS: 79 16:48:37 -398.089097 0.0333 BFGS: 80 16:48:37 -398.090236 0.0428 BFGS: 81 16:48:38 -398.091499 0.0411 BFGS: 82 16:48:38 -398.092585 0.0329 BFGS: 83 16:48:38 -398.093428 0.0207 BFGS: 84 16:48:38 -398.093846 0.0119 BFGS: 85 16:48:38 -398.094022 0.0120 BFGS: 86 16:48:39 -398.094150 0.0089 BFGS: 87 16:48:39 -398.094220 0.0050 BFGS: 88 16:48:39 -398.094269 0.0048 BFGS: 89 16:48:39 -398.094305 0.0065 BFGS: 90 16:48:39 -398.094353 0.0081 BFGS: 91 16:48:40 -398.094434 0.0092 BFGS: 92 16:48:40 -398.094575 0.0088 BFGS: 93 16:48:40 -398.094752 0.0066 BFGS: 94 16:48:40 -398.094885 0.0073 BFGS: 95 16:48:40 -398.094936 0.0054 BFGS: 96 16:48:41 -398.094950 0.0032 BFGS: 97 16:48:41 -398.094957 0.0013 BFGS: 98 16:48:41 -398.094961 0.0013 BFGS: 99 16:48:41 -398.094962 0.0011 BFGS: 100 16:48:41 -398.094963 0.0011 BFGS: 101 16:48:42 -398.094963 0.0010 BFGS: 102 16:48:42 -398.094963 0.0010 BFGS: 103 16:48:42 -398.094963 0.0010 BFGS: 104 16:48:42 -398.094963 0.0010 BFGS: 105 16:48:43 -398.094963 0.0010 BFGS: 106 16:48:43 -398.094964 0.0010 BFGS: 107 16:48:43 -398.094965 0.0010 BFGS: 108 16:48:43 -398.094966 0.0016 BFGS: 109 16:48:43 -398.094969 0.0024 BFGS: 110 16:48:43 -398.094974 0.0029 BFGS: 111 16:48:44 -398.094978 0.0024 BFGS: 112 16:48:44 -398.094981 0.0012 BFGS: 113 16:48:44 -398.094982 0.0003 BFGS: 114 16:48:44 -398.094982 0.0001 BFGS: 115 16:48:44 -398.094982 0.0000 BFGS: 116 16:48:44 -398.094982 0.0000 BFGS: 117 16:48:45 -398.094982 0.0000 BFGS: 118 16:48:45 -398.094982 0.0000 BFGS: 119 16:48:45 -398.094982 0.0000 BFGS: 120 16:48:45 -398.094982 0.0000 BFGS: 121 16:48:45 -398.094982 0.0000 BFGS: 122 16:48:45 -398.094982 0.0000 BFGS: 123 16:48:45 -398.094982 0.0000 BFGS: 124 16:48:46 -398.094982 0.0000 BFGS: 125 16:48:46 -398.094982 0.0000 BFGS: 126 16:48:46 -398.094982 0.0000 BFGS: 127 16:48:46 -398.094982 0.0000 Minimization converged after 127 steps. Maximum force component: 6.81223093158736e-09 eV/Angstrom Maximum stress component: 4.160224622333692e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[4.20386164e-35 1.43661208e-01 2.50000000e-01] [3.57780170e-35 8.56338792e-01 7.50000000e-01] [5.00000000e-01 6.43661208e-01 2.50000000e-01] [5.00000000e-01 3.56338792e-01 7.50000000e-01] [3.95291203e-01 1.38122874e-16 0.00000000e+00] [6.04708797e-01 1.38122874e-16 5.00000000e-01] [8.95291203e-01 5.00000000e-01 0.00000000e+00] [1.04708797e-01 5.00000000e-01 5.00000000e-01] [6.04708797e-01 1.38122874e-16 0.00000000e+00] [3.95291203e-01 1.38122874e-16 5.00000000e-01] [1.04708797e-01 5.00000000e-01 0.00000000e+00] [8.95291203e-01 5.00000000e-01 5.00000000e-01] [1.02425428e-37 7.49602980e-01 5.57121674e-01] [0.00000000e+00 2.50397020e-01 5.71216741e-02] [1.32476078e-37 7.49602980e-01 9.42878326e-01] [5.62066587e-38 2.50397020e-01 4.42878326e-01] [5.00000000e-01 2.49602980e-01 5.57121674e-01] [5.00000000e-01 7.50397020e-01 5.71216741e-02] [5.00000000e-01 2.49602980e-01 9.42878326e-01] [5.00000000e-01 7.50397020e-01 4.42878326e-01] [0.00000000e+00 5.74648382e-01 6.29636802e-01] [0.00000000e+00 4.25351618e-01 1.29636802e-01] [3.33657581e-37 5.74648382e-01 8.70363198e-01] [0.00000000e+00 4.25351618e-01 3.70363198e-01] [5.00000000e-01 7.46483823e-02 6.29636802e-01] [5.00000000e-01 9.25351618e-01 1.29636802e-01] [5.00000000e-01 7.46483823e-02 8.70363198e-01] [5.00000000e-01 9.25351618e-01 3.70363198e-01] [1.16102160e-01 4.30195488e-02 2.50000000e-01] [8.83897840e-01 9.56980451e-01 7.50000000e-01] [8.83897840e-01 4.30195488e-02 2.50000000e-01] [1.16102160e-01 9.56980451e-01 7.50000000e-01] [6.16102160e-01 5.43019549e-01 2.50000000e-01] [3.83897840e-01 4.56980451e-01 7.50000000e-01] [3.83897840e-01 5.43019549e-01 2.50000000e-01] [6.16102160e-01 4.56980451e-01 7.50000000e-01] [4.29887469e-01 3.70113580e-01 2.50000000e-01] [5.70112531e-01 6.29886420e-01 7.50000000e-01] [5.70112531e-01 3.70113580e-01 2.50000000e-01] [4.29887469e-01 6.29886420e-01 7.50000000e-01] [9.29887469e-01 8.70113580e-01 2.50000000e-01] [7.01125311e-02 1.29886420e-01 7.50000000e-01] [7.01125311e-02 8.70113580e-01 2.50000000e-01] [9.29887469e-01 1.29886420e-01 7.50000000e-01] [6.20550862e-01 2.85381263e-01 4.42789479e-01] [3.79449138e-01 7.14618737e-01 9.42789479e-01] [3.79449138e-01 2.85381263e-01 5.72105210e-02] [6.20550862e-01 7.14618737e-01 5.57210521e-01] [1.20550862e-01 7.85381263e-01 4.42789479e-01] [8.79449138e-01 2.14618737e-01 9.42789479e-01] [8.79449138e-01 7.85381263e-01 5.72105210e-02] [1.20550862e-01 2.14618737e-01 5.57210521e-01] [3.79449138e-01 7.14618737e-01 5.57210521e-01] [6.20550862e-01 2.85381263e-01 5.72105210e-02] [6.20550862e-01 7.14618737e-01 9.42789479e-01] [3.79449138e-01 2.85381263e-01 4.42789479e-01] [8.79449138e-01 2.14618737e-01 5.57210521e-01] [1.20550862e-01 7.85381263e-01 5.72105210e-02] [1.20550862e-01 2.14618737e-01 9.42789479e-01] [8.79449138e-01 7.85381263e-01 4.42789479e-01] [6.77230691e-01 1.24897447e-01 3.71998858e-01] [3.22769309e-01 8.75102553e-01 8.71998858e-01] [3.22769309e-01 1.24897447e-01 1.28001142e-01] [6.77230691e-01 8.75102553e-01 6.28001142e-01] [1.77230691e-01 6.24897447e-01 3.71998858e-01] [8.22769309e-01 3.75102553e-01 8.71998858e-01] [8.22769309e-01 6.24897447e-01 1.28001142e-01] [1.77230691e-01 3.75102553e-01 6.28001142e-01] [3.22769309e-01 8.75102553e-01 6.28001142e-01] [6.77230691e-01 1.24897447e-01 1.28001142e-01] [6.77230691e-01 8.75102553e-01 8.71998858e-01] [3.22769309e-01 1.24897447e-01 3.71998858e-01] [8.22769309e-01 3.75102553e-01 6.28001142e-01] [1.77230691e-01 6.24897447e-01 1.28001142e-01] [1.77230691e-01 3.75102553e-01 8.71998858e-01] [8.22769309e-01 6.24897447e-01 3.71998858e-01] [8.07230931e-01 8.22114448e-02 4.43490965e-01] [1.92769069e-01 9.17788555e-01 9.43490965e-01] [1.92769069e-01 8.22114448e-02 5.65090348e-02] [8.07230931e-01 9.17788555e-01 5.56509035e-01] [3.07230931e-01 5.82211445e-01 4.43490965e-01] [6.92769069e-01 4.17788555e-01 9.43490965e-01] [6.92769069e-01 5.82211445e-01 5.65090348e-02] [3.07230931e-01 4.17788555e-01 5.56509035e-01] [1.92769069e-01 9.17788555e-01 5.56509035e-01] [8.07230931e-01 8.22114448e-02 5.65090348e-02] [8.07230931e-01 9.17788555e-01 9.43490965e-01] [1.92769069e-01 8.22114448e-02 4.43490965e-01] [6.92769069e-01 4.17788555e-01 5.56509035e-01] [3.07230931e-01 5.82211445e-01 5.65090348e-02] [3.07230931e-01 4.17788555e-01 9.43490965e-01] [6.92769069e-01 5.82211445e-01 4.43490965e-01]] cellpar = Cell([[16.641973254640938, -1.1548275070231717e-37, 0.0], [-2.3492619411542987e-37, 12.672550110339829, 0.0], [0.0, 0.0, 9.70570533193822]]) forces = [[-4.01624685e-47 2.16647146e-09 0.00000000e+00] [ 4.01624685e-47 -2.16647146e-09 0.00000000e+00] [-4.01624685e-47 2.16647146e-09 0.00000000e+00] [ 4.01624685e-47 -2.16647146e-09 0.00000000e+00] [-4.96659769e-09 3.12402480e-31 0.00000000e+00] [ 4.96659769e-09 -3.44644444e-47 -5.60775256e-32] [-4.96659769e-09 3.44644444e-47 0.00000000e+00] [ 4.96659769e-09 -3.44644444e-47 0.00000000e+00] [ 4.96659769e-09 -3.44644444e-47 0.00000000e+00] [-4.96659769e-09 3.44644444e-47 -5.98160273e-32] [ 4.96659769e-09 -3.44644444e-47 0.00000000e+00] [-4.96659769e-09 3.44644444e-47 0.00000000e+00] [ 8.08094168e-48 -4.35907706e-10 5.04273128e-10] [-8.08094168e-48 4.35907706e-10 5.04273128e-10] [ 8.08094168e-48 -4.35907706e-10 -5.04273128e-10] [-8.08094168e-48 4.35907706e-10 -5.04273128e-10] [ 8.08094168e-48 -4.35907706e-10 5.04273128e-10] [-8.08094168e-48 4.35907706e-10 5.04273128e-10] [ 8.08094168e-48 -4.35907706e-10 -5.04273128e-10] [-8.08094168e-48 4.35907706e-10 -5.04273128e-10] [ 2.05128158e-31 2.62756551e-09 6.81223093e-09] [-1.02564079e-31 -2.62756551e-09 6.81223093e-09] [-1.02564079e-31 2.62756551e-09 -6.81223093e-09] [ 1.02564079e-31 -2.62756551e-09 -6.81223093e-09] [-4.87103195e-47 2.62756551e-09 6.81223093e-09] [ 4.87103195e-47 -2.62756551e-09 6.81223093e-09] [-4.87103195e-47 2.62756551e-09 -6.81223093e-09] [ 4.87103195e-47 -2.62756551e-09 -6.81223093e-09] [ 1.53676207e-09 -2.18563911e-09 9.57056437e-31] [-1.53676207e-09 2.18563911e-09 -4.78528218e-31] [-1.53676207e-09 -2.18563911e-09 9.57056437e-31] [ 1.53676207e-09 2.18563911e-09 -7.17792328e-31] [ 1.53676207e-09 -2.18563911e-09 9.57056437e-31] [-1.53676207e-09 2.18563911e-09 -1.19632055e-30] [-1.53676207e-09 -2.18563911e-09 9.57056437e-31] [ 1.53676207e-09 2.18563911e-09 -1.19632055e-30] [ 2.44577896e-09 2.62703063e-09 0.00000000e+00] [-2.44577896e-09 -2.62703063e-09 -2.39264109e-31] [-2.44577896e-09 2.62703063e-09 0.00000000e+00] [ 2.44577896e-09 -2.62703063e-09 2.39264109e-31] [ 2.44577896e-09 2.62703063e-09 0.00000000e+00] [-2.44577896e-09 -2.62703063e-09 2.39264109e-31] [-2.44577896e-09 2.62703063e-09 0.00000000e+00] [ 2.44577896e-09 -2.62703063e-09 0.00000000e+00] [ 1.45353429e-09 2.08893352e-09 2.83906437e-09] [-1.45353429e-09 -2.08893352e-09 2.83906437e-09] [-1.45353429e-09 2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 -2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 2.08893352e-09 2.83906437e-09] [-1.45353429e-09 -2.08893352e-09 2.83906437e-09] [-1.45353429e-09 2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 -2.08893352e-09 -2.83906437e-09] [-1.45353429e-09 -2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 -2.08893352e-09 2.83906437e-09] [-1.45353429e-09 2.08893352e-09 2.83906437e-09] [-1.45353429e-09 -2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 2.08893352e-09 -2.83906437e-09] [ 1.45353429e-09 -2.08893352e-09 2.83906437e-09] [-1.45353429e-09 2.08893352e-09 2.83906437e-09] [-2.59591887e-11 -2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 -2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 -2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 -2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 2.09056773e-09 -1.30570976e-10] [ 2.59591887e-11 2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 -2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 -2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 -2.09056773e-09 -1.30570976e-10] [-2.59591887e-11 2.09056773e-09 1.30570976e-10] [ 2.59591887e-11 -2.09056773e-09 1.30570976e-10] [ 1.28300912e-09 4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 -4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 -4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 -4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 -4.98529157e-09 8.98911385e-10] [-1.28300912e-09 -4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 -4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 -4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 4.98529157e-09 8.98911385e-10] [ 1.28300912e-09 -4.98529157e-09 -8.98911385e-10] [-1.28300912e-09 4.98529157e-09 -8.98911385e-10]] stress = [ 2.11526960e-12 -4.16022462e-11 -5.67996599e-12 0.00000000e+00 0.00000000e+00 -1.16891147e-34] energy per atom = -4.3271193712161535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0