element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] 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', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 05:14:20 -451.727819 0.489987 BFGS: 1 05:14:21 -451.873284 0.425018 BFGS: 2 05:14:22 -452.271949 0.464652 BFGS: 3 05:14:23 -452.316837 0.467779 BFGS: 4 05:14:24 -452.472443 0.470534 BFGS: 5 05:14:25 -452.528179 0.467711 BFGS: 6 05:14:26 -452.565745 0.462648 BFGS: 7 05:14:27 -452.629040 0.453521 BFGS: 8 05:14:29 -452.696757 0.442959 BFGS: 9 05:14:30 -452.767081 0.431665 BFGS: 10 05:14:31 -452.838064 0.420429 BFGS: 11 05:14:32 -452.907472 0.408228 BFGS: 12 05:14:34 -452.975080 0.399467 BFGS: 13 05:14:35 -453.038586 0.387939 BFGS: 14 05:14:37 -453.099491 0.373561 BFGS: 15 05:14:38 -453.156228 0.361300 BFGS: 16 05:14:39 -453.210132 0.348946 BFGS: 17 05:14:41 -453.262302 0.339643 BFGS: 18 05:14:42 -453.307997 0.327565 BFGS: 19 05:14:43 -453.351387 0.314807 BFGS: 20 05:14:45 -453.391915 0.302147 BFGS: 21 05:14:46 -453.429474 0.289179 BFGS: 22 05:14:48 -453.464136 0.277080 BFGS: 23 05:14:49 -453.495527 0.265166 BFGS: 24 05:14:51 -453.524242 0.252769 BFGS: 25 05:14:53 -453.550631 0.240188 BFGS: 26 05:14:54 -453.574996 0.227360 BFGS: 27 05:14:56 -453.597730 0.214461 BFGS: 28 05:14:57 -453.619090 0.200242 BFGS: 29 05:14:59 -453.639999 0.189922 BFGS: 30 05:15:00 -453.659136 0.178113 BFGS: 31 05:15:02 -453.678190 0.165859 BFGS: 32 05:15:04 -453.697318 0.153326 BFGS: 33 05:15:05 -453.716825 0.141090 BFGS: 34 05:15:07 -453.736803 0.134900 BFGS: 35 05:15:08 -453.757496 0.136622 BFGS: 36 05:15:09 -453.779030 0.136918 BFGS: 37 05:15:11 -453.801404 0.136260 BFGS: 38 05:15:13 -453.824837 0.133007 BFGS: 39 05:15:14 -453.849381 0.127045 BFGS: 40 05:15:15 -453.874915 0.127900 BFGS: 41 05:15:17 -453.900873 0.127620 BFGS: 42 05:15:19 -453.928449 0.118856 BFGS: 43 05:15:20 -453.953466 0.089419 BFGS: 44 05:15:22 -453.962968 0.069633 BFGS: 45 05:15:23 -453.975791 0.050575 BFGS: 46 05:15:24 -453.982763 0.047829 BFGS: 47 05:15:26 -453.985214 0.041719 BFGS: 48 05:15:27 -453.988822 0.044659 BFGS: 49 05:15:29 -453.992112 0.043751 BFGS: 50 05:15:30 -453.994028 0.035618 BFGS: 51 05:15:31 -453.994934 0.026613 BFGS: 52 05:15:33 -453.995683 0.024251 BFGS: 53 05:15:34 -453.996592 0.022646 BFGS: 54 05:15:35 -453.997309 0.018011 BFGS: 55 05:15:36 -453.997719 0.016701 BFGS: 56 05:15:38 -453.997998 0.016905 BFGS: 57 05:15:40 -453.998369 0.015868 BFGS: 58 05:15:41 -453.998879 0.012933 BFGS: 59 05:15:43 -453.999357 0.012488 BFGS: 60 05:15:44 -453.999648 0.014198 BFGS: 61 05:15:46 -453.999814 0.014656 BFGS: 62 05:15:47 -453.999943 0.014750 BFGS: 63 05:15:49 -454.000047 0.013814 BFGS: 64 05:15:50 -454.000111 0.012573 BFGS: 65 05:15:52 -454.000152 0.011709 BFGS: 66 05:15:53 -454.000194 0.011177 BFGS: 67 05:15:54 -454.000251 0.010994 BFGS: 68 05:15:56 -454.000316 0.011310 BFGS: 69 05:15:57 -454.000372 0.011977 BFGS: 70 05:15:59 -454.000412 0.012597 BFGS: 71 05:16:01 -454.000447 0.013005 BFGS: 72 05:16:02 -454.000488 0.013265 BFGS: 73 05:16:04 -454.000545 0.013417 BFGS: 74 05:16:05 -454.000621 0.013481 BFGS: 75 05:16:07 -454.000717 0.013477 BFGS: 76 05:16:08 -454.000823 0.013397 BFGS: 77 05:16:09 -454.000926 0.013191 BFGS: 78 05:16:11 -454.001014 0.012809 BFGS: 79 05:16:12 -454.001081 0.012298 BFGS: 80 05:16:14 -454.001131 0.011769 BFGS: 81 05:16:16 -454.001173 0.011307 BFGS: 82 05:16:17 -454.001214 0.010943 BFGS: 83 05:16:18 -454.001268 0.010654 BFGS: 84 05:16:19 -454.001357 0.010561 BFGS: 85 05:16:20 -454.001526 0.013472 BFGS: 86 05:16:21 -454.001850 0.015608 BFGS: 87 05:16:23 -454.002332 0.019158 BFGS: 88 05:16:24 -454.002797 0.017812 BFGS: 89 05:16:25 -454.003168 0.008978 BFGS: 90 05:16:26 -454.003264 0.007099 BFGS: 91 05:16:27 -454.003312 0.005644 BFGS: 92 05:16:28 -454.003345 0.004350 BFGS: 93 05:16:29 -454.003374 0.004163 BFGS: 94 05:16:30 -454.003390 0.002574 BFGS: 95 05:16:31 -454.003400 0.002430 BFGS: 96 05:16:32 -454.003408 0.002417 BFGS: 97 05:16:33 -454.003419 0.003048 BFGS: 98 05:16:34 -454.003433 0.003670 BFGS: 99 05:16:35 -454.003451 0.004364 BFGS: 100 05:16:36 -454.003476 0.004983 BFGS: 101 05:16:37 -454.003510 0.005722 BFGS: 102 05:16:39 -454.003548 0.004756 BFGS: 103 05:16:40 -454.003573 0.003608 BFGS: 104 05:16:41 -454.003583 0.002556 BFGS: 105 05:16:42 -454.003588 0.001756 BFGS: 106 05:16:44 -454.003590 0.000964 BFGS: 107 05:16:45 -454.003591 0.000419 BFGS: 108 05:16:46 -454.003591 0.000271 BFGS: 109 05:16:47 -454.003591 0.000174 BFGS: 110 05:16:49 -454.003591 0.000090 BFGS: 111 05:16:50 -454.003591 0.000034 BFGS: 112 05:16:51 -454.003591 0.000020 BFGS: 113 05:16:53 -454.003591 0.000012 BFGS: 114 05:16:54 -454.003591 0.000006 BFGS: 115 05:16:55 -454.003591 0.000003 BFGS: 116 05:16:56 -454.003591 0.000001 BFGS: 117 05:16:57 -454.003591 0.000001 BFGS: 118 05:16:58 -454.003591 0.000000 BFGS: 119 05:16:59 -454.003591 0.000000 BFGS: 120 05:17:00 -454.003591 0.000000 BFGS: 121 05:17:02 -454.003591 0.000000 BFGS: 122 05:17:03 -454.003591 0.000000 BFGS: 123 05:17:04 -454.003591 0.000000 BFGS: 124 05:17:05 -454.003591 0.000000 BFGS: 125 05:17:07 -454.003591 0.000000 BFGS: 126 05:17:08 -454.003591 0.000000 BFGS: 127 05:17:09 -454.003591 0.000000 BFGS: 128 05:17:10 -454.003591 0.000000 Minimization converged after 128 steps. Maximum force component: 7.353027534290697e-09 eV/Angstrom Maximum stress component: 1.3735096422954305e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.32778143e-33 1.88664662e-01 9.44326107e-01] [0.00000000e+00 8.11335338e-01 9.44326107e-01] [3.11335338e-01 5.00000000e-01 4.44326107e-01] [6.88664662e-01 5.00000000e-01 4.44326107e-01] [5.00000000e-01 6.88664662e-01 5.55673893e-01] [5.00000000e-01 3.11335338e-01 5.55673893e-01] [1.88664662e-01 1.90865039e-32 5.56738927e-02] [8.11335338e-01 0.00000000e+00 5.56738927e-02] [9.58212820e-33 1.23506041e-01 8.49709209e-01] [0.00000000e+00 8.76493959e-01 8.49709209e-01] [3.76493959e-01 5.00000000e-01 3.49709209e-01] [6.23506041e-01 5.00000000e-01 3.49709209e-01] [5.00000000e-01 6.23506041e-01 6.50290791e-01] [5.00000000e-01 3.76493959e-01 6.50290791e-01] [1.23506041e-01 0.00000000e+00 1.50290791e-01] [8.76493959e-01 0.00000000e+00 1.50290791e-01] [4.31507995e-33 3.80561543e-01 5.26894410e-01] [1.81105021e-32 6.19438457e-01 5.26894410e-01] [1.19438457e-01 5.00000000e-01 2.68944096e-02] [8.80561543e-01 5.00000000e-01 2.68944096e-02] [5.00000000e-01 8.80561543e-01 9.73105590e-01] [5.00000000e-01 1.19438457e-01 9.73105590e-01] [3.80561543e-01 0.00000000e+00 4.73105590e-01] [6.19438457e-01 8.74737616e-33 4.73105590e-01] [0.00000000e+00 2.28618846e-01 6.03118432e-01] [1.99950020e-33 7.71381154e-01 6.03118432e-01] [2.71381154e-01 5.00000000e-01 1.03118432e-01] [7.28618846e-01 5.00000000e-01 1.03118432e-01] [5.00000000e-01 7.28618846e-01 8.96881568e-01] [5.00000000e-01 2.71381154e-01 8.96881568e-01] [2.28618846e-01 2.39972266e-33 3.96881568e-01] [7.71381154e-01 9.13442821e-33 3.96881568e-01] [1.18877766e-33 3.77951064e-01 6.77862989e-01] [0.00000000e+00 6.22048936e-01 6.77862989e-01] [1.22048936e-01 5.00000000e-01 1.77862989e-01] [8.77951064e-01 5.00000000e-01 1.77862989e-01] [5.00000000e-01 8.77951064e-01 8.22137011e-01] [5.00000000e-01 1.22048936e-01 8.22137011e-01] [3.77951064e-01 0.00000000e+00 3.22137011e-01] [6.22048936e-01 6.57988472e-33 3.22137011e-01] [1.82222039e-01 3.16997104e-01 4.71755284e-01] [8.17777961e-01 6.83002896e-01 4.71755284e-01] [1.83002896e-01 6.82222039e-01 9.71755284e-01] [8.16997104e-01 3.17777961e-01 9.71755284e-01] [3.17777961e-01 8.16997104e-01 2.82447159e-02] [6.82222039e-01 1.83002896e-01 2.82447159e-02] [3.16997104e-01 1.82222039e-01 5.28244716e-01] [6.83002896e-01 8.17777961e-01 5.28244716e-01] [3.17777961e-01 1.83002896e-01 2.82447159e-02] [6.82222039e-01 8.16997104e-01 2.82447159e-02] [3.16997104e-01 8.17777961e-01 5.28244716e-01] [6.83002896e-01 1.82222039e-01 5.28244716e-01] [1.82222039e-01 6.83002896e-01 4.71755284e-01] [8.17777961e-01 3.16997104e-01 4.71755284e-01] [1.83002896e-01 3.17777961e-01 9.71755284e-01] [8.16997104e-01 6.82222039e-01 9.71755284e-01] [2.08018700e-01 1.18143394e-01 6.10585392e-01] [7.91981300e-01 8.81856606e-01 6.10585392e-01] [3.81856606e-01 7.08018700e-01 1.10585392e-01] [6.18143394e-01 2.91981300e-01 1.10585392e-01] [2.91981300e-01 6.18143394e-01 8.89414608e-01] [7.08018700e-01 3.81856606e-01 8.89414608e-01] [1.18143394e-01 2.08018700e-01 3.89414608e-01] [8.81856606e-01 7.91981300e-01 3.89414608e-01] [2.91981300e-01 3.81856606e-01 8.89414608e-01] [7.08018700e-01 6.18143394e-01 8.89414608e-01] [1.18143394e-01 7.91981300e-01 3.89414608e-01] [8.81856606e-01 2.08018700e-01 3.89414608e-01] [2.08018700e-01 8.81856606e-01 6.10585392e-01] [7.91981300e-01 1.18143394e-01 6.10585392e-01] [3.81856606e-01 2.91981300e-01 1.10585392e-01] [6.18143394e-01 7.08018700e-01 1.10585392e-01] [3.31760242e-01 2.27789533e-01 6.81137427e-01] [6.68239758e-01 7.72210467e-01 6.81137427e-01] [2.72210467e-01 8.31760242e-01 1.81137427e-01] [7.27789533e-01 1.68239758e-01 1.81137427e-01] [1.68239758e-01 7.27789533e-01 8.18862573e-01] [8.31760242e-01 2.72210467e-01 8.18862573e-01] [2.27789533e-01 3.31760242e-01 3.18862573e-01] [7.72210467e-01 6.68239758e-01 3.18862573e-01] [1.68239758e-01 2.72210467e-01 8.18862573e-01] [8.31760242e-01 7.27789533e-01 8.18862573e-01] [2.27789533e-01 6.68239758e-01 3.18862573e-01] [7.72210467e-01 3.31760242e-01 3.18862573e-01] [3.31760242e-01 7.72210467e-01 6.81137427e-01] [6.68239758e-01 2.27789533e-01 6.81137427e-01] [2.72210467e-01 1.68239758e-01 1.81137427e-01] [7.27789533e-01 8.31760242e-01 1.81137427e-01] [1.96125706e-01 3.81334961e-01 7.31609448e-01] [8.03874294e-01 6.18665039e-01 7.31609448e-01] [1.18665039e-01 6.96125706e-01 2.31609448e-01] [8.81334961e-01 3.03874294e-01 2.31609448e-01] [3.03874294e-01 8.81334961e-01 7.68390552e-01] [6.96125706e-01 1.18665039e-01 7.68390552e-01] [3.81334961e-01 1.96125706e-01 2.68390552e-01] [6.18665039e-01 8.03874294e-01 2.68390552e-01] [3.03874294e-01 1.18665039e-01 7.68390552e-01] [6.96125706e-01 8.81334961e-01 7.68390552e-01] [3.81334961e-01 8.03874294e-01 2.68390552e-01] [6.18665039e-01 1.96125706e-01 2.68390552e-01] [1.96125706e-01 6.18665039e-01 7.31609448e-01] [8.03874294e-01 3.81334961e-01 7.31609448e-01] [1.18665039e-01 3.03874294e-01 2.31609448e-01] [8.81334961e-01 6.96125706e-01 2.31609448e-01]] cellpar = Cell([[9.951788041256698, 1.1249113252485449e-36, 3.074488102024085e-39], [-2.2706413449849543e-38, 9.951788041256698, -3.1557032460840637e-18], [7.178761579437392e-38, -7.47831000942517e-18, 23.879404493309185]]) forces = [[ 9.12322858e-31 1.03125419e-67 2.81851438e-70] [ 9.81322065e-31 -8.29595588e-49 2.64902747e-30] [-1.01198838e-30 7.35302753e-09 -5.23971984e-09] [-9.81322065e-31 -7.35302753e-09 -5.23971984e-09] [-7.35302753e-09 1.64092238e-27 -5.23971984e-09] [ 7.35302753e-09 1.63895974e-27 -5.23971984e-09] [ 4.90661033e-31 7.35302753e-09 5.23971984e-09] [ 3.25289154e-47 -7.35302753e-09 5.23971984e-09] [ 7.35302753e-09 -1.64239437e-27 5.23971984e-09] [-7.35302753e-09 -1.64116771e-27 5.23971984e-09] [-1.37998415e-31 3.50784635e-09 3.68763664e-09] [ 1.90896299e-47 -3.50784635e-09 3.68763664e-09] [-3.50784635e-09 -1.15485669e-27 3.68763664e-09] [ 3.50784635e-09 -1.15510202e-27 3.68763664e-09] [-2.45330516e-31 3.50784635e-09 -3.68763664e-09] [ 3.06663145e-31 -3.50784635e-09 -3.68763664e-09] [ 3.50784635e-09 1.15473402e-27 -3.68763664e-09] [-3.50784635e-09 1.15485669e-27 -3.68763664e-09] [ 1.22665258e-30 2.89651622e-09 8.13684263e-10] [-4.90661033e-31 -2.89651622e-09 8.13684263e-10] [-2.89651622e-09 -2.54330734e-28 8.13684263e-10] [ 2.89651622e-09 -2.55312056e-28 8.13684263e-10] [-4.59994718e-31 2.89651622e-09 -8.13684263e-10] [ 3.06663145e-31 -2.89651622e-09 -8.13684263e-10] [ 2.89651622e-09 2.55312056e-28 -8.13684263e-10] [-2.89651622e-09 2.54208069e-28 -8.13684263e-10] [-1.22665258e-31 7.36599953e-10 -3.35119410e-10] [-4.29328404e-31 -7.36599953e-10 -3.35119410e-10] [-7.36599953e-10 1.04949302e-28 -3.35119410e-10] [ 7.36599953e-10 1.04949302e-28 -3.35119410e-10] [-9.81322065e-31 7.36599953e-10 3.35119410e-10] [ 4.90661033e-31 -7.36599953e-10 3.35119410e-10] [ 7.36599953e-10 -1.05930624e-28 3.35119410e-10] [-7.36599953e-10 -1.04458641e-28 3.35119410e-10] [ 4.90661033e-31 1.92029533e-09 1.70849978e-09] [-4.90661033e-31 -1.92029533e-09 1.70849978e-09] [-1.92029533e-09 -5.35050655e-28 1.70849978e-09] [ 1.92029533e-09 -5.35050655e-28 1.70849978e-09] [ 2.45330516e-31 1.92029533e-09 -1.70849978e-09] [-4.90661033e-31 -1.92029533e-09 -1.70849978e-09] [ 1.92029533e-09 5.35050655e-28 -1.70849978e-09] [-1.92029533e-09 5.34927989e-28 -1.70849978e-09] [ 1.34390581e-09 5.32731755e-09 -1.81116520e-09] [-1.34390581e-09 -5.32731755e-09 -1.81116520e-09] [-5.32731755e-09 1.34390581e-09 -1.81116520e-09] [ 5.32731755e-09 -1.34390581e-09 -1.81116520e-09] [-1.34390581e-09 5.32731755e-09 1.81116520e-09] [ 1.34390581e-09 -5.32731755e-09 1.81116520e-09] [ 5.32731755e-09 1.34390581e-09 1.81116520e-09] [-5.32731755e-09 -1.34390581e-09 1.81116520e-09] [-1.34390581e-09 -5.32731755e-09 1.81116520e-09] [ 1.34390581e-09 5.32731755e-09 1.81116520e-09] [ 5.32731755e-09 -1.34390581e-09 1.81116520e-09] [-5.32731755e-09 1.34390581e-09 1.81116520e-09] [ 1.34390581e-09 -5.32731755e-09 -1.81116520e-09] [-1.34390581e-09 5.32731755e-09 -1.81116520e-09] [-5.32731755e-09 -1.34390581e-09 -1.81116520e-09] [ 5.32731755e-09 1.34390581e-09 -1.81116520e-09] [ 1.28256923e-09 -1.20806634e-09 2.88107861e-09] [-1.28256923e-09 1.20806634e-09 2.88107861e-09] [ 1.20806634e-09 1.28256923e-09 2.88107861e-09] [-1.20806634e-09 -1.28256923e-09 2.88107861e-09] [-1.28256923e-09 -1.20806634e-09 -2.88107861e-09] [ 1.28256923e-09 1.20806634e-09 -2.88107861e-09] [-1.20806634e-09 1.28256923e-09 -2.88107861e-09] [ 1.20806634e-09 -1.28256923e-09 -2.88107861e-09] [-1.28256923e-09 1.20806634e-09 -2.88107861e-09] [ 1.28256923e-09 -1.20806634e-09 -2.88107861e-09] [-1.20806634e-09 -1.28256923e-09 -2.88107861e-09] [ 1.20806634e-09 1.28256923e-09 -2.88107861e-09] [ 1.28256923e-09 1.20806634e-09 2.88107861e-09] [-1.28256923e-09 -1.20806634e-09 2.88107861e-09] [ 1.20806634e-09 -1.28256923e-09 2.88107861e-09] [-1.20806634e-09 1.28256923e-09 2.88107861e-09] [-5.71663123e-10 -3.86806498e-10 -2.81496479e-09] [ 5.71663123e-10 3.86806498e-10 -2.81496479e-09] [ 3.86806498e-10 -5.71663123e-10 -2.81496479e-09] [-3.86806498e-10 5.71663123e-10 -2.81496479e-09] [ 5.71663123e-10 -3.86806498e-10 2.81496479e-09] [-5.71663123e-10 3.86806498e-10 2.81496479e-09] [-3.86806498e-10 -5.71663123e-10 2.81496479e-09] [ 3.86806498e-10 5.71663123e-10 2.81496479e-09] [ 5.71663123e-10 3.86806498e-10 2.81496479e-09] [-5.71663123e-10 -3.86806498e-10 2.81496479e-09] [-3.86806498e-10 5.71663123e-10 2.81496479e-09] [ 3.86806498e-10 -5.71663123e-10 2.81496479e-09] [-5.71663123e-10 3.86806498e-10 -2.81496479e-09] [ 5.71663123e-10 -3.86806498e-10 -2.81496479e-09] [ 3.86806498e-10 5.71663123e-10 -2.81496479e-09] [-3.86806498e-10 -5.71663123e-10 -2.81496479e-09] [-1.09284306e-09 1.01853064e-09 -1.51863790e-09] [ 1.09284306e-09 -1.01853064e-09 -1.51863790e-09] [-1.01853064e-09 -1.09284306e-09 -1.51863790e-09] [ 1.01853064e-09 1.09284306e-09 -1.51863790e-09] [ 1.09284306e-09 1.01853064e-09 1.51863790e-09] [-1.09284306e-09 -1.01853064e-09 1.51863790e-09] [ 1.01853064e-09 -1.09284306e-09 1.51863790e-09] [-1.01853064e-09 1.09284306e-09 1.51863790e-09] [ 1.09284306e-09 -1.01853064e-09 1.51863790e-09] [-1.09284306e-09 1.01853064e-09 1.51863790e-09] [ 1.01853064e-09 1.09284306e-09 1.51863790e-09] [-1.01853064e-09 -1.09284306e-09 1.51863790e-09] [-1.09284306e-09 -1.01853064e-09 -1.51863790e-09] [ 1.09284306e-09 1.01853064e-09 -1.51863790e-09] [-1.01853064e-09 1.09284306e-09 -1.51863790e-09] [ 1.01853064e-09 -1.09284306e-09 -1.51863790e-09]] stress = [ 1.37350964e-11 1.37350964e-11 4.13465274e-12 4.99446600e-28 3.02752846e-50 -9.46224040e-67] energy per atom = -4.283052744518889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.