element(s): ['Al', 'Au'] AFLOW prototype label: A3B8_hR44_167_bce_2c2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8105146', '5.4347116', '0.15613556', '0.21753425', '0.93687697', '0.56692249', '0.64901599', '0.0043751172', '0.29495592', '0.61541438', '0.35227113', '0.87563146'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.65613556] [0.31692249 0. 0.25 ] [0. 0. 0.71753425] [0. 0. 0.43687697] [0.66623365 0.97840723 0.48278234] [0.66764206 0.59550119 0.44777232]] spacegroup = 167 cell = [[7.8105, 0, 0], [-3.90525, 6.7640914162584, 0], [0, 0, 42.4479]] ========================================= Step Time Energy fmax BFGS: 0 15:52:13 -493.027698 0.569670 BFGS: 1 15:52:14 -493.255637 0.555831 BFGS: 2 15:52:15 -494.494889 0.472430 BFGS: 3 15:52:15 -495.482862 0.388828 BFGS: 4 15:52:16 -496.240154 0.409830 BFGS: 5 15:52:17 -496.787834 0.486446 BFGS: 6 15:52:18 -497.156957 0.544553 BFGS: 7 15:52:18 -497.409868 0.569422 BFGS: 8 15:52:20 -497.637757 0.534931 BFGS: 9 15:52:21 -497.984536 0.424216 BFGS: 10 15:52:22 -498.336303 0.350983 BFGS: 11 15:52:23 -498.638686 0.293127 BFGS: 12 15:52:24 -498.791017 0.269312 BFGS: 13 15:52:25 -498.839996 0.265365 BFGS: 14 15:52:25 -498.974708 0.256396 BFGS: 15 15:52:26 -499.105728 0.249966 BFGS: 16 15:52:27 -499.215482 0.246279 BFGS: 17 15:52:27 -499.263245 0.245651 BFGS: 18 15:52:28 -499.296044 0.244360 BFGS: 19 15:52:31 -499.348486 0.238775 BFGS: 20 15:52:32 -499.416626 0.226931 BFGS: 21 15:52:33 -499.477079 0.213043 BFGS: 22 15:52:34 -499.528198 0.197703 BFGS: 23 15:52:35 -499.564282 0.181389 BFGS: 24 15:52:35 -499.582180 0.169005 BFGS: 25 15:52:36 -499.597499 0.160626 BFGS: 26 15:52:36 -499.633422 0.143271 BFGS: 27 15:52:37 -499.668862 0.127122 BFGS: 28 15:52:38 -499.689973 0.119745 BFGS: 29 15:52:38 -499.698163 0.119263 BFGS: 30 15:52:39 -499.703705 0.119176 BFGS: 31 15:52:40 -499.712355 0.117037 BFGS: 32 15:52:40 -499.724163 0.111422 BFGS: 33 15:52:41 -499.736021 0.116613 BFGS: 34 15:52:42 -499.743881 0.122140 BFGS: 35 15:52:43 -499.749300 0.126344 BFGS: 36 15:52:44 -499.755977 0.130667 BFGS: 37 15:52:44 -499.765467 0.135416 BFGS: 38 15:52:45 -499.775608 0.138757 BFGS: 39 15:52:46 -499.782626 0.139097 BFGS: 40 15:52:47 -499.787378 0.138015 BFGS: 41 15:52:48 -499.793487 0.136752 BFGS: 42 15:52:49 -499.804179 0.135877 BFGS: 43 15:52:49 -499.815635 0.135914 BFGS: 44 15:52:50 -499.827637 0.136437 BFGS: 45 15:52:51 -499.840000 0.137223 BFGS: 46 15:52:52 -499.852493 0.138154 BFGS: 47 15:52:52 -499.864907 0.139160 BFGS: 48 15:52:53 -499.877071 0.140192 BFGS: 49 15:52:54 -499.888859 0.141215 BFGS: 50 15:52:55 -499.900184 0.142206 BFGS: 51 15:52:55 -499.910994 0.143149 BFGS: 52 15:52:56 -499.921262 0.144032 BFGS: 53 15:52:57 -499.930978 0.144848 BFGS: 54 15:52:58 -499.940146 0.145591 BFGS: 55 15:52:59 -499.948777 0.146256 BFGS: 56 15:53:00 -499.956886 0.146840 BFGS: 57 15:53:00 -499.964491 0.147340 BFGS: 58 15:53:01 -499.971609 0.147753 BFGS: 59 15:53:01 -499.978260 0.148076 BFGS: 60 15:53:01 -499.984462 0.148304 BFGS: 61 15:53:02 -499.990232 0.148432 BFGS: 62 15:53:02 -499.995587 0.148454 BFGS: 63 15:53:03 -500.000544 0.148364 BFGS: 64 15:53:03 -500.005119 0.148152 BFGS: 65 15:53:04 -500.009328 0.147806 BFGS: 66 15:53:04 -500.013188 0.147311 BFGS: 67 15:53:04 -500.016719 0.146648 BFGS: 68 15:53:05 -500.019940 0.145788 BFGS: 69 15:53:05 -500.022878 0.144692 BFGS: 70 15:53:06 -500.025568 0.143301 BFGS: 71 15:53:06 -500.028062 0.141518 BFGS: 72 15:53:06 -500.030445 0.139163 BFGS: 73 15:53:07 -500.032889 0.135833 BFGS: 74 15:53:07 -500.035707 0.130562 BFGS: 75 15:53:08 -500.038360 0.125982 BFGS: 76 15:53:08 -500.041585 0.121333 BFGS: 77 15:53:09 -500.044129 0.118119 BFGS: 78 15:53:09 -500.046672 0.114892 BFGS: 79 15:53:09 -500.049690 0.110551 BFGS: 80 15:53:10 -500.053909 0.103584 BFGS: 81 15:53:10 -500.060800 0.090454 BFGS: 82 15:53:11 -500.065446 0.081702 BFGS: 83 15:53:11 -500.069199 0.075208 BFGS: 84 15:53:12 -500.072563 0.069685 BFGS: 85 15:53:12 -500.075652 0.064675 BFGS: 86 15:53:12 -500.078495 0.059949 BFGS: 87 15:53:12 -500.081104 0.055377 BFGS: 88 15:53:13 -500.083478 0.050876 BFGS: 89 15:53:13 -500.085621 0.046393 BFGS: 90 15:53:13 -500.087534 0.041892 BFGS: 91 15:53:14 -500.089219 0.037348 BFGS: 92 15:53:14 -500.090681 0.032739 BFGS: 93 15:53:15 -500.091926 0.028047 BFGS: 94 15:53:15 -500.092963 0.023252 BFGS: 95 15:53:16 -500.093804 0.018327 BFGS: 96 15:53:16 -500.094470 0.016593 BFGS: 97 15:53:16 -500.095000 0.015810 BFGS: 98 15:53:16 -500.095479 0.014198 BFGS: 99 15:53:17 -500.095973 0.011672 BFGS: 100 15:53:17 -500.096762 0.006557 BFGS: 101 15:53:17 -500.097341 0.005192 BFGS: 102 15:53:18 -500.097520 0.001743 BFGS: 103 15:53:18 -500.097537 0.000526 BFGS: 104 15:53:19 -500.097538 0.000353 BFGS: 105 15:53:19 -500.097538 0.000285 BFGS: 106 15:53:19 -500.097538 0.000124 BFGS: 107 15:53:19 -500.097539 0.000045 BFGS: 108 15:53:20 -500.097539 0.000022 BFGS: 109 15:53:20 -500.097539 0.000011 BFGS: 110 15:53:20 -500.097539 0.000005 BFGS: 111 15:53:20 -500.097539 0.000001 BFGS: 112 15:53:20 -500.097539 0.000000 BFGS: 113 15:53:21 -500.097539 0.000000 BFGS: 114 15:53:21 -500.097539 0.000000 BFGS: 115 15:53:21 -500.097539 0.000000 BFGS: 116 15:53:22 -500.097539 0.000000 Minimization converged after 116 steps. Maximum force component: 1.5959845947184802e-09 eV/Angstrom Maximum stress component: 3.3425462216090885e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 2.44811310e-33 0.00000000e+00] [5.13306840e-17 6.56539338e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.15815977e-17 8.61557612e-17 6.47293079e-01] [5.54030201e-17 1.10806040e-16 8.52706921e-01] [6.66666667e-01 3.33333333e-01 9.80626412e-01] [6.66666667e-01 3.33333333e-01 1.86040254e-01] [3.33333333e-01 6.66666667e-01 3.13959746e-01] [3.33333333e-01 6.66666667e-01 5.19373588e-01] [5.12225528e-17 1.76459974e-16 3.52706921e-01] [1.02509137e-17 2.05018274e-17 1.47293079e-01] [6.66666667e-01 3.33333333e-01 6.86040254e-01] [6.66666667e-01 3.33333333e-01 4.80626412e-01] [3.33333333e-01 6.66666667e-01 1.93735876e-02] [3.33333333e-01 6.66666667e-01 8.13959746e-01] [3.05876071e-01 3.28269669e-17 2.50000000e-01] [1.00000000e+00 3.05876071e-01 2.50000000e-01] [6.94123929e-01 6.94123929e-01 2.50000000e-01] [9.72542738e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.39209405e-01 5.83333333e-01] [3.60790595e-01 2.74572621e-02 5.83333333e-01] [6.39209405e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.72542738e-01 9.16666667e-01] [2.74572621e-02 3.60790595e-01 9.16666667e-01] [6.94123929e-01 9.84809007e-17 7.50000000e-01] [1.00000000e+00 6.94123929e-01 7.50000000e-01] [3.05876071e-01 3.05876071e-01 7.50000000e-01] [3.60790595e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 2.74572621e-02 8.33333333e-02] [9.72542738e-01 6.39209405e-01 8.33333333e-02] [2.74572621e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.60790595e-01 4.16666667e-01] [6.39209405e-01 9.72542738e-01 4.16666667e-01] [4.71089461e-17 9.42178923e-17 7.15295694e-01] [7.54029621e-17 3.70899753e-17 7.84704306e-01] [6.66666667e-01 3.33333333e-01 4.86290272e-02] [6.66666667e-01 3.33333333e-01 1.18037640e-01] [3.33333333e-01 6.66666667e-01 3.81962360e-01] [3.33333333e-01 6.66666667e-01 4.51370973e-01] [1.85449876e-17 3.70899753e-17 2.84704306e-01] [1.42819792e-17 2.85639585e-17 2.15295694e-01] [6.66666667e-01 3.33333333e-01 6.18037640e-01] [6.66666667e-01 3.33333333e-01 5.48629027e-01] [3.33333333e-01 6.66666667e-01 9.51370973e-01] [3.33333333e-01 6.66666667e-01 8.81962360e-01] [4.71864087e-17 5.73653833e-17 4.23714127e-01] [4.14427523e-18 8.28855046e-18 7.62858730e-02] [6.66666667e-01 3.33333333e-01 7.57047460e-01] [6.66666667e-01 3.33333333e-01 4.09619206e-01] [3.33333333e-01 6.66666667e-01 9.03807937e-02] [3.33333333e-01 6.66666667e-01 7.42952540e-01] [6.56177417e-17 2.05250352e-16 5.76285873e-01] [1.75225608e-16 1.23019317e-16 9.23714127e-01] [6.66666667e-01 3.33333333e-01 9.09619206e-01] [6.66666667e-01 3.33333333e-01 2.57047460e-01] [3.33333333e-01 6.66666667e-01 2.42952540e-01] [3.33333333e-01 6.66666667e-01 5.90380794e-01] [6.48590015e-01 9.72323805e-01 4.83323441e-01] [2.76761947e-02 6.76266209e-01 4.83323441e-01] [3.23733791e-01 3.51409985e-01 4.83323441e-01] [9.72323805e-01 6.48590015e-01 1.66765586e-02] [6.76266209e-01 2.76761947e-02 1.66765586e-02] [3.51409985e-01 3.23733791e-01 1.66765586e-02] [3.15256681e-01 3.05657139e-01 8.16656775e-01] [6.94342861e-01 9.59954255e-03 8.16656775e-01] [9.90400457e-01 6.84743319e-01 8.16656775e-01] [6.38990472e-01 9.81923348e-01 3.50009892e-01] [3.42932876e-01 3.61009528e-01 3.50009892e-01] [1.80766521e-02 6.57067124e-01 3.50009892e-01] [9.81923348e-01 6.38990472e-01 1.49990108e-01] [3.61009528e-01 3.42932876e-01 1.49990108e-01] [6.57067124e-01 1.80766521e-02 1.49990108e-01] [3.05657139e-01 3.15256681e-01 6.83343225e-01] [9.59954255e-03 6.94342861e-01 6.83343225e-01] [6.84743319e-01 9.90400457e-01 6.83343225e-01] [3.51409985e-01 2.76761947e-02 5.16676559e-01] [9.72323805e-01 3.23733791e-01 5.16676559e-01] [6.76266209e-01 6.48590015e-01 5.16676559e-01] [2.76761947e-02 3.51409985e-01 9.83323441e-01] [3.23733791e-01 9.72323805e-01 9.83323441e-01] [6.48590015e-01 6.76266209e-01 9.83323441e-01] [1.80766521e-02 3.61009528e-01 8.50009892e-01] [6.38990472e-01 6.57067124e-01 8.50009892e-01] [3.42932876e-01 9.81923348e-01 8.50009892e-01] [6.94342861e-01 6.84743319e-01 3.16656775e-01] [9.90400457e-01 3.05657139e-01 3.16656775e-01] [3.15256681e-01 9.59954255e-03 3.16656775e-01] [6.84743319e-01 6.94342861e-01 1.83343225e-01] [3.05657139e-01 9.90400457e-01 1.83343225e-01] [9.59954255e-03 3.15256681e-01 1.83343225e-01] [3.61009528e-01 1.80766521e-02 6.49990108e-01] [6.57067124e-01 6.38990472e-01 6.49990108e-01] [9.81923348e-01 3.42932876e-01 6.49990108e-01] [6.90399180e-01 6.64694167e-01 4.50322284e-01] [3.35305833e-01 2.57050135e-02 4.50322284e-01] [9.74294986e-01 3.09600820e-01 4.50322284e-01] [6.64694167e-01 6.90399180e-01 4.96777160e-02] [2.57050135e-02 3.35305833e-01 4.96777160e-02] [3.09600820e-01 9.74294986e-01 4.96777160e-02] [3.57065847e-01 9.98027500e-01 7.83655617e-01] [1.97249992e-03 3.59038347e-01 7.83655617e-01] [6.40961653e-01 6.42934153e-01 7.83655617e-01] [3.31360833e-01 2.37325136e-02 3.83011049e-01] [6.92371680e-01 6.68639167e-01 3.83011049e-01] [9.76267486e-01 3.07628320e-01 3.83011049e-01] [2.37325136e-02 3.31360833e-01 1.16988951e-01] [6.68639167e-01 6.92371680e-01 1.16988951e-01] [3.07628320e-01 9.76267486e-01 1.16988951e-01] [9.98027500e-01 3.57065847e-01 7.16344383e-01] [3.59038347e-01 1.97249992e-03 7.16344383e-01] [6.42934153e-01 6.40961653e-01 7.16344383e-01] [3.09600820e-01 3.35305833e-01 5.49677716e-01] [6.64694167e-01 9.74294986e-01 5.49677716e-01] [2.57050135e-02 6.90399180e-01 5.49677716e-01] [3.35305833e-01 3.09600820e-01 9.50322284e-01] [9.74294986e-01 6.64694167e-01 9.50322284e-01] [6.90399180e-01 2.57050135e-02 9.50322284e-01] [9.76267486e-01 6.68639167e-01 8.83011049e-01] [3.31360833e-01 3.07628320e-01 8.83011049e-01] [6.92371680e-01 2.37325136e-02 8.83011049e-01] [1.97249992e-03 6.42934153e-01 2.83655617e-01] [6.40961653e-01 9.98027500e-01 2.83655617e-01] [3.57065847e-01 3.59038347e-01 2.83655617e-01] [6.42934153e-01 1.97249992e-03 2.16344383e-01] [9.98027500e-01 6.40961653e-01 2.16344383e-01] [3.59038347e-01 3.57065847e-01 2.16344383e-01] [6.68639167e-01 9.76267486e-01 6.16988951e-01] [3.07628320e-01 3.31360833e-01 6.16988951e-01] [2.37325136e-02 6.92371680e-01 6.16988951e-01]] cellpar = Cell([[7.956211162605647, -9.617365938034949e-18, 2.290287652542561e-16], [-3.9781055813028234, 6.89028098468982, 6.321504123179689e-16], [1.2513677081019307e-15, 3.777536501183059e-15, 41.66597787010679]]) forces = [[-1.30757165e-31 7.54926847e-32 1.14127295e-30] [-1.30757165e-31 -5.67507263e-47 -6.27700124e-31] [-2.61514331e-31 1.50985369e-31 -8.84486538e-31] [-3.05100053e-31 -1.50985369e-31 5.13572828e-31] [-2.61514331e-31 1.50985369e-31 1.14127295e-30] [-1.74342887e-31 -5.66980404e-47 -6.27700124e-31] [-4.79327620e-26 -1.44695753e-25 -1.59598459e-09] [ 4.79328928e-26 1.44695602e-25 1.59598459e-09] [-4.79327184e-26 -1.44695904e-25 -1.59598459e-09] [ 4.79326748e-26 1.44695678e-25 1.59598459e-09] [-4.79327184e-26 -1.44695753e-25 -1.59598459e-09] [ 4.79327184e-26 1.44695753e-25 1.59598459e-09] [ 4.79328492e-26 1.44695678e-25 1.59598459e-09] [-4.79323697e-26 -1.44695753e-25 -1.59598459e-09] [ 4.79326748e-26 1.44695753e-25 1.59598459e-09] [-4.79325441e-26 -1.44695904e-25 -1.59598459e-09] [ 4.79327184e-26 1.44695753e-25 1.59598459e-09] [-4.79323697e-26 -1.44695753e-25 -1.59598459e-09] [-1.10348067e-09 1.33447722e-27 -3.17654845e-26] [ 5.51740337e-10 -9.55642296e-10 -8.76757362e-26] [ 5.51740337e-10 9.55642296e-10 1.19440736e-25] [-1.10348067e-09 1.33319384e-27 -3.17645144e-26] [ 5.51740337e-10 -9.55642296e-10 -8.76753938e-26] [ 5.51740337e-10 9.55642296e-10 1.19439223e-25] [-1.10348067e-09 1.33432623e-27 -3.17651992e-26] [ 5.51740337e-10 -9.55642296e-10 -8.76753938e-26] [ 5.51740337e-10 9.55642296e-10 1.19440593e-25] [ 1.10348067e-09 -1.33379778e-27 3.17640579e-26] [-5.51740337e-10 9.55642296e-10 8.76772199e-26] [-5.51740337e-10 -9.55642296e-10 -1.19439395e-25] [ 1.10348067e-09 -1.33387328e-27 3.17661122e-26] [-5.51740337e-10 9.55642296e-10 8.76767634e-26] [-5.51740337e-10 -9.55642296e-10 -1.19440136e-25] [ 1.10348067e-09 -1.33387328e-27 3.17639580e-26] [-5.51740337e-10 9.55642296e-10 8.76768204e-26] [-5.51740337e-10 -9.55642296e-10 -1.19438938e-25] [ 3.40024624e-26 1.02643645e-25 1.13215428e-09] [-3.40026149e-26 -1.02643796e-25 -1.13215428e-09] [ 3.40023970e-26 1.02643871e-25 1.13215428e-09] [-3.40022662e-26 -1.02643796e-25 -1.13215428e-09] [ 3.40022662e-26 1.02643947e-25 1.13215428e-09] [-3.40022227e-26 -1.02643720e-25 -1.13215428e-09] [-3.40024406e-26 -1.02643796e-25 -1.13215428e-09] [ 3.40023098e-26 1.02643720e-25 1.13215428e-09] [-3.40027021e-26 -1.02643796e-25 -1.13215428e-09] [ 3.40025713e-26 1.02643418e-25 1.13215428e-09] [-3.40027021e-26 -1.02643796e-25 -1.13215428e-09] [ 3.40025278e-26 1.02643494e-25 1.13215428e-09] [-2.04719345e-26 -6.18005004e-26 -6.81653768e-10] [ 2.04719563e-26 6.18003871e-26 6.81653768e-10] [-2.04718909e-26 -6.18003494e-26 -6.81653768e-10] [ 2.04719345e-26 6.18004249e-26 6.81653768e-10] [-2.04719781e-26 -6.18003494e-26 -6.81653768e-10] [ 2.04719781e-26 6.18003494e-26 6.81653768e-10] [ 2.04716512e-26 6.18006891e-26 6.81653768e-10] [-2.04718909e-26 -6.18005004e-26 -6.81653768e-10] [ 2.04719345e-26 6.18005004e-26 6.81653768e-10] [-2.04719999e-26 -6.18003871e-26 -6.81653768e-10] [ 2.04714550e-26 6.18006513e-26 6.81653768e-10] [-2.04719781e-26 -6.18003494e-26 -6.81653768e-10] [ 7.06598003e-10 -4.84744856e-10 5.01296656e-11] [ 6.65023583e-11 8.54304249e-10 5.01296656e-11] [-7.73100362e-10 -3.69559393e-10 5.01296656e-11] [-7.73100362e-10 3.69559393e-10 -5.01296656e-11] [ 7.06598003e-10 4.84744856e-10 -5.01296656e-11] [ 6.65023583e-11 -8.54304249e-10 -5.01296656e-11] [ 7.06598003e-10 -4.84744856e-10 5.01296656e-11] [ 6.65023583e-11 8.54304249e-10 5.01296656e-11] [-7.73100362e-10 -3.69559393e-10 5.01296656e-11] [-7.73100362e-10 3.69559393e-10 -5.01296656e-11] [ 7.06598003e-10 4.84744856e-10 -5.01296656e-11] [ 6.65023583e-11 -8.54304249e-10 -5.01296656e-11] [ 7.06598003e-10 -4.84744856e-10 5.01296656e-11] [ 6.65023583e-11 8.54304249e-10 5.01296656e-11] [-7.73100362e-10 -3.69559393e-10 5.01296656e-11] [-7.73100362e-10 3.69559393e-10 -5.01296656e-11] [ 7.06598003e-10 4.84744856e-10 -5.01296656e-11] [ 6.65023583e-11 -8.54304249e-10 -5.01296656e-11] [-7.06598003e-10 4.84744856e-10 -5.01296656e-11] [-6.65023583e-11 -8.54304249e-10 -5.01296656e-11] [ 7.73100362e-10 3.69559393e-10 -5.01296656e-11] [ 7.73100362e-10 -3.69559393e-10 5.01296656e-11] [-7.06598003e-10 -4.84744856e-10 5.01296656e-11] [-6.65023583e-11 8.54304249e-10 5.01296656e-11] [-7.06598003e-10 4.84744856e-10 -5.01296656e-11] [-6.65023583e-11 -8.54304249e-10 -5.01296656e-11] [ 7.73100362e-10 3.69559393e-10 -5.01296656e-11] [ 7.73100362e-10 -3.69559393e-10 5.01296656e-11] [-7.06598003e-10 -4.84744856e-10 5.01296656e-11] [-6.65023583e-11 8.54304249e-10 5.01296656e-11] [-7.06598003e-10 4.84744856e-10 -5.01296656e-11] [-6.65023583e-11 -8.54304249e-10 -5.01296656e-11] [ 7.73100362e-10 3.69559393e-10 -5.01296656e-11] [ 7.73100362e-10 -3.69559393e-10 5.01296656e-11] [-7.06598003e-10 -4.84744856e-10 5.01296656e-11] [-6.65023583e-11 8.54304249e-10 5.01296656e-11] [-1.52845835e-09 1.01366563e-10 -6.52547600e-10] [ 6.76443156e-10 -1.37436704e-09 -6.52547600e-10] [ 8.52015194e-10 1.27300048e-09 -6.52547600e-10] [ 8.52015194e-10 -1.27300048e-09 6.52547600e-10] [-1.52845835e-09 -1.01366563e-10 6.52547600e-10] [ 6.76443156e-10 1.37436704e-09 6.52547600e-10] [-1.52845835e-09 1.01366563e-10 -6.52547600e-10] [ 6.76443156e-10 -1.37436704e-09 -6.52547600e-10] [ 8.52015194e-10 1.27300048e-09 -6.52547600e-10] [ 8.52015194e-10 -1.27300048e-09 6.52547600e-10] [-1.52845835e-09 -1.01366563e-10 6.52547600e-10] [ 6.76443156e-10 1.37436704e-09 6.52547600e-10] [-1.52845835e-09 1.01366563e-10 -6.52547600e-10] [ 6.76443156e-10 -1.37436704e-09 -6.52547600e-10] [ 8.52015194e-10 1.27300048e-09 -6.52547600e-10] [ 8.52015194e-10 -1.27300048e-09 6.52547600e-10] [-1.52845835e-09 -1.01366563e-10 6.52547600e-10] [ 6.76443156e-10 1.37436704e-09 6.52547600e-10] [ 1.52845835e-09 -1.01366563e-10 6.52547600e-10] [-6.76443156e-10 1.37436704e-09 6.52547600e-10] [-8.52015194e-10 -1.27300048e-09 6.52547600e-10] [-8.52015194e-10 1.27300048e-09 -6.52547600e-10] [ 1.52845835e-09 1.01366563e-10 -6.52547600e-10] [-6.76443156e-10 -1.37436704e-09 -6.52547600e-10] [ 1.52845835e-09 -1.01366563e-10 6.52547600e-10] [-6.76443156e-10 1.37436704e-09 6.52547600e-10] [-8.52015194e-10 -1.27300048e-09 6.52547600e-10] [-8.52015194e-10 1.27300048e-09 -6.52547600e-10] [ 1.52845835e-09 1.01366563e-10 -6.52547600e-10] [-6.76443156e-10 -1.37436704e-09 -6.52547600e-10] [ 1.52845835e-09 -1.01366563e-10 6.52547600e-10] [-6.76443156e-10 1.37436704e-09 6.52547600e-10] [-8.52015194e-10 -1.27300048e-09 6.52547600e-10] [-8.52015194e-10 1.27300048e-09 -6.52547600e-10] [ 1.52845835e-09 1.01366563e-10 -6.52547600e-10] [-6.76443156e-10 -1.37436704e-09 -6.52547600e-10]] stress = [-8.23135853e-12 -8.23135853e-12 -3.34254622e-11 1.41988073e-26 -1.58173208e-26 3.31251505e-27] energy per atom = -3.7886177162029444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0