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 14:30:53 -451.727819 0.4900 BFGS: 1 14:30:53 -451.873284 0.4250 BFGS: 2 14:30:53 -452.271949 0.4647 BFGS: 3 14:30:53 -452.316837 0.4678 BFGS: 4 14:30:53 -452.472443 0.4705 BFGS: 5 14:30:53 -452.528179 0.4677 BFGS: 6 14:30:53 -452.565745 0.4626 BFGS: 7 14:30:53 -452.629040 0.4535 BFGS: 8 14:30:53 -452.696757 0.4430 BFGS: 9 14:30:53 -452.767081 0.4317 BFGS: 10 14:30:53 -452.838064 0.4204 BFGS: 11 14:30:53 -452.907472 0.4082 BFGS: 12 14:30:53 -452.975080 0.3995 BFGS: 13 14:30:53 -453.038586 0.3879 BFGS: 14 14:30:53 -453.099491 0.3736 BFGS: 15 14:30:53 -453.156228 0.3613 BFGS: 16 14:30:53 -453.210132 0.3489 BFGS: 17 14:30:53 -453.262302 0.3396 BFGS: 18 14:30:53 -453.307997 0.3276 BFGS: 19 14:30:53 -453.351387 0.3148 BFGS: 20 14:30:53 -453.391915 0.3021 BFGS: 21 14:30:53 -453.429474 0.2892 BFGS: 22 14:30:53 -453.464136 0.2771 BFGS: 23 14:30:53 -453.495527 0.2652 BFGS: 24 14:30:53 -453.524242 0.2528 BFGS: 25 14:30:53 -453.550631 0.2402 BFGS: 26 14:30:54 -453.574996 0.2274 BFGS: 27 14:30:54 -453.597730 0.2145 BFGS: 28 14:30:54 -453.619090 0.2002 BFGS: 29 14:30:54 -453.639999 0.1899 BFGS: 30 14:30:54 -453.659136 0.1781 BFGS: 31 14:30:54 -453.678190 0.1659 BFGS: 32 14:30:54 -453.697318 0.1533 BFGS: 33 14:30:54 -453.716825 0.1411 BFGS: 34 14:30:54 -453.736803 0.1349 BFGS: 35 14:30:54 -453.757496 0.1366 BFGS: 36 14:30:54 -453.779030 0.1369 BFGS: 37 14:30:54 -453.801404 0.1363 BFGS: 38 14:30:54 -453.824837 0.1330 BFGS: 39 14:30:54 -453.849381 0.1270 BFGS: 40 14:30:54 -453.874915 0.1279 BFGS: 41 14:30:54 -453.900873 0.1276 BFGS: 42 14:30:54 -453.928449 0.1189 BFGS: 43 14:30:54 -453.953466 0.0894 BFGS: 44 14:30:54 -453.962968 0.0696 BFGS: 45 14:30:54 -453.975791 0.0506 BFGS: 46 14:30:54 -453.982763 0.0478 BFGS: 47 14:30:54 -453.985214 0.0417 BFGS: 48 14:30:54 -453.988822 0.0447 BFGS: 49 14:30:54 -453.992112 0.0438 BFGS: 50 14:30:54 -453.994028 0.0356 BFGS: 51 14:30:54 -453.994934 0.0266 BFGS: 52 14:30:54 -453.995683 0.0243 BFGS: 53 14:30:54 -453.996592 0.0226 BFGS: 54 14:30:54 -453.997309 0.0180 BFGS: 55 14:30:54 -453.997719 0.0167 BFGS: 56 14:30:54 -453.997998 0.0169 BFGS: 57 14:30:55 -453.998369 0.0159 BFGS: 58 14:30:55 -453.998879 0.0129 BFGS: 59 14:30:55 -453.999357 0.0125 BFGS: 60 14:30:55 -453.999648 0.0142 BFGS: 61 14:30:55 -453.999814 0.0147 BFGS: 62 14:30:55 -453.999943 0.0147 BFGS: 63 14:30:55 -454.000047 0.0138 BFGS: 64 14:30:55 -454.000111 0.0126 BFGS: 65 14:30:55 -454.000152 0.0117 BFGS: 66 14:30:55 -454.000194 0.0112 BFGS: 67 14:30:55 -454.000251 0.0110 BFGS: 68 14:30:55 -454.000316 0.0113 BFGS: 69 14:30:55 -454.000372 0.0120 BFGS: 70 14:30:55 -454.000412 0.0126 BFGS: 71 14:30:55 -454.000447 0.0130 BFGS: 72 14:30:55 -454.000488 0.0133 BFGS: 73 14:30:55 -454.000545 0.0134 BFGS: 74 14:30:55 -454.000621 0.0135 BFGS: 75 14:30:55 -454.000717 0.0135 BFGS: 76 14:30:55 -454.000823 0.0134 BFGS: 77 14:30:55 -454.000926 0.0132 BFGS: 78 14:30:55 -454.001014 0.0128 BFGS: 79 14:30:55 -454.001081 0.0123 BFGS: 80 14:30:55 -454.001131 0.0118 BFGS: 81 14:30:56 -454.001173 0.0113 BFGS: 82 14:30:56 -454.001214 0.0109 BFGS: 83 14:30:56 -454.001268 0.0107 BFGS: 84 14:30:56 -454.001357 0.0106 BFGS: 85 14:30:56 -454.001526 0.0135 BFGS: 86 14:30:56 -454.001850 0.0156 BFGS: 87 14:30:56 -454.002332 0.0192 BFGS: 88 14:30:56 -454.002797 0.0178 BFGS: 89 14:30:56 -454.003168 0.0090 BFGS: 90 14:30:56 -454.003264 0.0071 BFGS: 91 14:30:56 -454.003312 0.0056 BFGS: 92 14:30:56 -454.003345 0.0044 BFGS: 93 14:30:56 -454.003374 0.0042 BFGS: 94 14:30:56 -454.003390 0.0026 BFGS: 95 14:30:56 -454.003400 0.0024 BFGS: 96 14:30:56 -454.003408 0.0024 BFGS: 97 14:30:56 -454.003419 0.0030 BFGS: 98 14:30:56 -454.003433 0.0037 BFGS: 99 14:30:56 -454.003451 0.0044 BFGS: 100 14:30:56 -454.003476 0.0050 BFGS: 101 14:30:56 -454.003510 0.0057 BFGS: 102 14:30:56 -454.003548 0.0048 BFGS: 103 14:30:56 -454.003573 0.0036 BFGS: 104 14:30:56 -454.003583 0.0026 BFGS: 105 14:30:56 -454.003588 0.0018 BFGS: 106 14:30:56 -454.003590 0.0010 BFGS: 107 14:30:57 -454.003591 0.0004 BFGS: 108 14:30:57 -454.003591 0.0003 BFGS: 109 14:30:57 -454.003591 0.0002 BFGS: 110 14:30:57 -454.003591 0.0001 BFGS: 111 14:30:57 -454.003591 0.0000 BFGS: 112 14:30:57 -454.003591 0.0000 BFGS: 113 14:30:57 -454.003591 0.0000 BFGS: 114 14:30:57 -454.003591 0.0000 BFGS: 115 14:30:57 -454.003591 0.0000 BFGS: 116 14:30:57 -454.003591 0.0000 BFGS: 117 14:30:57 -454.003591 0.0000 BFGS: 118 14:30:57 -454.003591 0.0000 BFGS: 119 14:30:57 -454.003591 0.0000 BFGS: 120 14:30:57 -454.003591 0.0000 BFGS: 121 14:30:57 -454.003591 0.0000 BFGS: 122 14:30:58 -454.003591 0.0000 BFGS: 123 14:30:58 -454.003591 0.0000 BFGS: 124 14:30:58 -454.003591 0.0000 BFGS: 125 14:30:58 -454.003591 0.0000 BFGS: 126 14:30:58 -454.003591 0.0000 BFGS: 127 14:30:58 -454.003591 0.0000 BFGS: 128 14:30:58 -454.003591 0.0000 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. Successfully added property instance for parameter set 0