element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 21:08:21 -628.897984 3.8791 BFGS: 1 21:08:21 -631.617774 1.7616 BFGS: 2 21:08:21 -632.890910 1.5629 BFGS: 3 21:08:21 -635.260077 1.2560 BFGS: 4 21:08:21 -637.167783 1.7850 BFGS: 5 21:08:21 -639.030051 2.2687 BFGS: 6 21:08:21 -641.036388 2.3652 BFGS: 7 21:08:21 -642.820619 2.5348 BFGS: 8 21:08:21 -644.417269 2.1510 BFGS: 9 21:08:21 -645.701392 1.4954 BFGS: 10 21:08:21 -646.588410 1.0263 BFGS: 11 21:08:22 -647.191714 0.9863 BFGS: 12 21:08:22 -647.661071 1.1813 BFGS: 13 21:08:22 -648.098063 1.3382 BFGS: 14 21:08:22 -648.523551 1.4496 BFGS: 15 21:08:22 -648.939203 1.5327 BFGS: 16 21:08:22 -649.345642 1.6558 BFGS: 17 21:08:22 -649.757395 1.8917 BFGS: 18 21:08:22 -650.267686 2.1667 BFGS: 19 21:08:22 -650.723028 2.4057 BFGS: 20 21:08:22 -651.183071 2.7211 BFGS: 21 21:08:22 -651.643927 3.0243 BFGS: 22 21:08:22 -652.110425 3.1492 BFGS: 23 21:08:22 -652.586936 2.9022 BFGS: 24 21:08:22 -653.060291 2.3882 BFGS: 25 21:08:22 -653.248797 2.1108 BFGS: 26 21:08:23 -653.623845 1.9624 BFGS: 27 21:08:23 -654.133632 2.1227 BFGS: 28 21:08:23 -654.807509 1.8778 BFGS: 29 21:08:23 -655.192969 1.8677 BFGS: 30 21:08:23 -655.596576 1.3145 BFGS: 31 21:08:23 -655.903568 1.7015 BFGS: 32 21:08:23 -656.117127 1.3291 BFGS: 33 21:08:23 -656.290669 1.6488 BFGS: 34 21:08:23 -656.459485 1.8707 BFGS: 35 21:08:23 -656.851873 1.4634 BFGS: 36 21:08:23 -656.973472 0.6825 BFGS: 37 21:08:23 -657.017956 0.8419 BFGS: 38 21:08:23 -657.058348 0.9075 BFGS: 39 21:08:23 -657.089212 0.9026 BFGS: 40 21:08:23 -657.122068 0.8639 BFGS: 41 21:08:23 -657.153754 0.8238 BFGS: 42 21:08:23 -657.184780 0.7818 BFGS: 43 21:08:24 -657.215171 0.7422 BFGS: 44 21:08:24 -657.245070 0.7043 BFGS: 45 21:08:24 -657.274620 0.6685 BFGS: 46 21:08:24 -657.303932 0.6342 BFGS: 47 21:08:24 -657.333058 0.6012 BFGS: 48 21:08:24 -657.362006 0.5689 BFGS: 49 21:08:24 -657.390746 0.5373 BFGS: 50 21:08:24 -657.419214 0.5059 BFGS: 51 21:08:24 -657.447325 0.4746 BFGS: 52 21:08:24 -657.474971 0.4433 BFGS: 53 21:08:24 -657.502022 0.4118 BFGS: 54 21:08:24 -657.528336 0.3800 BFGS: 55 21:08:24 -657.553751 0.3478 BFGS: 56 21:08:24 -657.578089 0.3151 BFGS: 57 21:08:24 -657.601161 0.2819 BFGS: 58 21:08:25 -657.622756 0.2482 BFGS: 59 21:08:25 -657.642651 0.2239 BFGS: 60 21:08:25 -657.660602 0.1980 BFGS: 61 21:08:25 -657.589045 0.1705 BFGS: 62 21:08:25 -657.602540 0.1370 BFGS: 63 21:08:25 -657.568470 0.1544 BFGS: 64 21:08:25 -657.575273 0.1596 BFGS: 65 21:08:25 -657.577723 0.1686 BFGS: 66 21:08:25 -657.579026 0.1562 BFGS: 67 21:08:25 -657.583247 0.1489 BFGS: 68 21:08:25 -657.587296 0.0981 BFGS: 69 21:08:25 -657.637890 0.1274 BFGS: 70 21:08:25 -657.734975 0.2174 BFGS: 71 21:08:25 -657.746937 0.2626 BFGS: 72 21:08:25 -657.759736 0.2929 BFGS: 73 21:08:25 -657.773249 0.3132 BFGS: 74 21:08:26 -657.787298 0.3267 BFGS: 75 21:08:26 -657.801722 0.3348 BFGS: 76 21:08:26 -657.816375 0.3388 BFGS: 77 21:08:26 -657.830489 0.3391 BFGS: 78 21:08:26 -657.843972 0.3367 BFGS: 79 21:08:26 -657.856894 0.3323 BFGS: 80 21:08:26 -657.781084 0.3119 BFGS: 81 21:08:26 -657.792921 0.3037 BFGS: 82 21:08:26 -657.804085 0.2968 BFGS: 83 21:08:26 -657.814727 0.2892 BFGS: 84 21:08:26 -657.778425 0.2737 BFGS: 85 21:08:26 -657.787888 0.2635 BFGS: 86 21:08:26 -657.796846 0.2549 BFGS: 87 21:08:26 -657.805379 0.2452 BFGS: 88 21:08:26 -657.813487 0.2351 BFGS: 89 21:08:26 -657.821171 0.2248 BFGS: 90 21:08:27 -657.828435 0.2143 BFGS: 91 21:08:27 -657.835284 0.2037 BFGS: 92 21:08:27 -657.841724 0.1931 BFGS: 93 21:08:27 -657.847760 0.1824 BFGS: 94 21:08:27 -657.853396 0.1717 BFGS: 95 21:08:27 -657.858638 0.1610 BFGS: 96 21:08:27 -657.863491 0.1503 BFGS: 97 21:08:27 -657.867961 0.1396 BFGS: 98 21:08:27 -657.872052 0.1289 BFGS: 99 21:08:27 -657.875770 0.1183 BFGS: 100 21:08:27 -657.879119 0.1076 BFGS: 101 21:08:27 -657.882105 0.0970 BFGS: 102 21:08:27 -657.884731 0.0863 BFGS: 103 21:08:27 -657.887004 0.0756 BFGS: 104 21:08:27 -657.888926 0.0649 BFGS: 105 21:08:27 -657.890504 0.0540 BFGS: 106 21:08:28 -657.891739 0.0430 BFGS: 107 21:08:28 -657.892638 0.0318 BFGS: 108 21:08:28 -657.893202 0.0203 BFGS: 109 21:08:28 -657.893437 0.0080 BFGS: 110 21:08:28 -657.893439 0.0016 BFGS: 111 21:08:28 -657.893441 0.0010 BFGS: 112 21:08:28 -657.893448 0.0006 BFGS: 113 21:08:28 -657.893450 0.0003 BFGS: 114 21:08:28 -657.893451 0.0001 BFGS: 115 21:08:28 -657.893451 0.0000 BFGS: 116 21:08:28 -657.893451 0.0000 BFGS: 117 21:08:28 -657.893451 0.0000 BFGS: 118 21:08:28 -657.893451 0.0000 BFGS: 119 21:08:28 -657.893451 0.0000 BFGS: 120 21:08:28 -657.893451 0.0000 BFGS: 121 21:08:28 -657.893451 0.0000 Minimization converged after 121 steps. Maximum force component: 6.5378138785237706e-09 eV/Angstrom Maximum stress component: 3.8832746012668716e-11 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 1.43003231e-32] [4.20338555e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [3.73634271e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.70036419e-01 0.00000000e+00 2.50000000e-01] [3.96986413e-16 2.70036419e-01 2.50000000e-01] [7.29963581e-01 7.29963581e-01 2.50000000e-01] [9.36703086e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.03369752e-01 5.83333333e-01] [3.96630248e-01 6.32969145e-02 5.83333333e-01] [6.03369752e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.36703086e-01 9.16666667e-01] [6.32969145e-02 3.96630248e-01 9.16666667e-01] [7.29963581e-01 1.00000000e+00 7.50000000e-01] [5.60451406e-16 7.29963581e-01 7.50000000e-01] [2.70036419e-01 2.70036419e-01 7.50000000e-01] [3.96630248e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.32969145e-02 8.33333333e-02] [9.36703086e-01 6.03369752e-01 8.33333333e-02] [6.32969145e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.96630248e-01 4.16666667e-01] [6.03369752e-01 9.36703086e-01 4.16666667e-01] [5.59174423e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.59174423e-01 2.50000000e-01] [4.40825577e-01 4.40825577e-01 2.50000000e-01] [2.25841090e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.92507757e-01 5.83333333e-01] [1.07492243e-01 7.74158910e-01 5.83333333e-01] [8.92507757e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.25841090e-01 9.16666667e-01] [7.74158910e-01 1.07492243e-01 9.16666667e-01] [4.40825577e-01 1.00000000e+00 7.50000000e-01] [2.33521419e-16 4.40825577e-01 7.50000000e-01] [5.59174423e-01 5.59174423e-01 7.50000000e-01] [1.07492243e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.74158910e-01 8.33333333e-02] [2.25841090e-01 8.92507757e-01 8.33333333e-02] [7.74158910e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.07492243e-01 4.16666667e-01] [8.92507757e-01 2.25841090e-01 4.16666667e-01] [7.44934876e-01 0.00000000e+00 2.50000000e-01] [2.80225703e-16 7.44934876e-01 2.50000000e-01] [2.55065124e-01 2.55065124e-01 2.50000000e-01] [4.11601543e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.82682093e-02 5.83333333e-01] [9.21731791e-01 5.88398457e-01 5.83333333e-01] [7.82682093e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.11601543e-01 9.16666667e-01] [5.88398457e-01 9.21731791e-01 9.16666667e-01] [2.55065124e-01 1.00000000e+00 7.50000000e-01] [7.00564258e-17 2.55065124e-01 7.50000000e-01] [7.44934876e-01 7.44934876e-01 7.50000000e-01] [9.21731791e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.88398457e-01 8.33333333e-02] [4.11601543e-01 7.82682093e-02 8.33333333e-02] [5.88398457e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.21731791e-01 4.16666667e-01] [7.82682093e-02 4.11601543e-01 4.16666667e-01] [2.42034800e-01 3.20765202e-01 3.76807843e-01] [6.79234798e-01 9.21269598e-01 3.76807843e-01] [7.87304016e-02 7.57965200e-01 3.76807843e-01] [3.20765202e-01 2.42034800e-01 1.23192157e-01] [9.21269598e-01 6.79234798e-01 1.23192157e-01] [7.57965200e-01 7.87304016e-02 1.23192157e-01] [9.08701467e-01 6.54098535e-01 7.10141176e-01] [3.45901465e-01 2.54602932e-01 7.10141176e-01] [7.45397068e-01 9.12985329e-02 7.10141176e-01] [9.87431869e-01 5.75368134e-01 4.56525491e-01] [5.87936265e-01 1.25681314e-02 4.56525491e-01] [4.24631866e-01 4.12063735e-01 4.56525491e-01] [5.75368134e-01 9.87431869e-01 4.34745093e-02] [1.25681314e-02 5.87936265e-01 4.34745093e-02] [4.12063735e-01 4.24631866e-01 4.34745093e-02] [6.54098535e-01 9.08701467e-01 7.89858824e-01] [2.54602932e-01 3.45901465e-01 7.89858824e-01] [9.12985329e-02 7.45397068e-01 7.89858824e-01] [7.57965200e-01 6.79234798e-01 6.23192157e-01] [3.20765202e-01 7.87304016e-02 6.23192157e-01] [9.21269598e-01 2.42034800e-01 6.23192157e-01] [6.79234798e-01 7.57965200e-01 8.76807843e-01] [7.87304016e-02 3.20765202e-01 8.76807843e-01] [2.42034800e-01 9.21269598e-01 8.76807843e-01] [4.24631866e-01 1.25681314e-02 9.56525491e-01] [9.87431869e-01 4.12063735e-01 9.56525491e-01] [5.87936265e-01 5.75368134e-01 9.56525491e-01] [3.45901465e-01 9.12985329e-02 2.10141176e-01] [7.45397068e-01 6.54098535e-01 2.10141176e-01] [9.08701467e-01 2.54602932e-01 2.10141176e-01] [9.12985329e-02 3.45901465e-01 2.89858824e-01] [6.54098535e-01 7.45397068e-01 2.89858824e-01] [2.54602932e-01 9.08701467e-01 2.89858824e-01] [1.25681314e-02 4.24631866e-01 5.43474509e-01] [4.12063735e-01 9.87431869e-01 5.43474509e-01] [5.75368134e-01 5.87936265e-01 5.43474509e-01]] cellpar = Cell([[19.017065390437498, 8.448833648181276e-17, -1.5181181995662413e-16], [-9.50853269521875, 16.469261733548713, -1.8844477842182079e-16], [1.7605728186866849e-15, 3.065566663772275e-15, 7.757416691122129]]) forces = [[ 8.53436838e-28 -7.39097982e-28 -6.96265700e-28] [-2.66699012e-27 5.54323487e-28 1.04439855e-27] [ 1.09346595e-27 -1.52438959e-27 1.57391576e-44] [-2.66699012e-27 1.29342147e-27 -3.26374547e-28] [-1.06679605e-28 5.54323487e-28 -1.04439855e-27] [ 2.88034933e-27 -1.29342147e-27 1.65363104e-27] [-8.53436838e-28 2.21729395e-27 2.08879710e-27] [ 1.70687368e-27 -7.39097982e-28 -5.65715881e-28] [-4.26718419e-28 7.39097982e-28 1.74066425e-27] [-4.05382498e-27 2.58684294e-27 -1.04439855e-27] [ 4.26718419e-28 -7.39097982e-28 -2.43692995e-27] [ 3.30706775e-27 1.84774496e-28 -3.48132850e-28] [ 8.53436838e-28 -7.39097982e-28 -6.96265700e-28] [-2.77366972e-27 3.69548991e-28 1.39253140e-27] [ 1.28015526e-27 -1.47819596e-27 1.35073696e-44] [-2.34695130e-27 1.10864697e-27 9.40472416e-46] [-4.01964915e-43 7.39097982e-28 -1.39253140e-27] [ 2.77366972e-27 -1.10864697e-27 1.39253140e-27] [ 2.40399762e-09 1.07727817e-26 -1.92267591e-26] [-1.20199881e-09 2.08192301e-09 -2.37782871e-26] [-1.20199881e-09 -2.08192301e-09 4.30657739e-26] [ 2.40399762e-09 1.04956200e-26 -1.93432425e-26] [-1.20199881e-09 2.08192301e-09 -2.37380427e-26] [-1.20199881e-09 -2.08192301e-09 4.29692214e-26] [ 2.40399762e-09 1.07727817e-26 -1.92200871e-26] [-1.20199881e-09 2.08192301e-09 -2.37782871e-26] [-1.20199881e-09 -2.08192301e-09 4.30562546e-26] [-2.40399762e-09 -1.07727817e-26 1.91977338e-26] [ 1.20199881e-09 -2.08192301e-09 2.38102446e-26] [ 1.20199881e-09 2.08192301e-09 -4.29474631e-26] [-2.40399762e-09 -1.07727817e-26 1.91491176e-26] [ 1.20199881e-09 -2.08192301e-09 2.38653203e-26] [ 1.20199881e-09 2.08192301e-09 -4.30997713e-26] [-2.40399762e-09 -1.07727817e-26 1.91909344e-26] [ 1.20199881e-09 -2.08192301e-09 2.38558010e-26] [ 1.20199881e-09 2.08192301e-09 -4.29692214e-26] [ 4.40481721e-11 1.95695640e-28 -3.51633285e-28] [-2.20240860e-11 3.81468360e-11 2.34857863e-27] [-2.20240860e-11 -3.81468360e-11 4.61757881e-27] [ 4.40481721e-11 1.49502016e-28 2.25392351e-27] [-2.20240860e-11 3.81468360e-11 6.24331489e-27] [-2.20240860e-11 -3.81468360e-11 4.78212597e-27] [ 4.40481721e-11 1.84147234e-28 -4.41386285e-28] [-2.20240860e-11 3.81468360e-11 2.15139401e-27] [-2.20240860e-11 -3.81468360e-11 5.13977808e-27] [-4.40481721e-11 -1.49502016e-28 -2.43342951e-27] [ 2.20240860e-11 -3.81468360e-11 -5.13364143e-27] [ 2.20240860e-11 3.81468360e-11 -3.74724668e-27] [-4.40481721e-11 -1.95695640e-28 -8.19235402e-28] [ 2.20240860e-11 -3.81468360e-11 -1.11553088e-28] [ 2.20240860e-11 3.81468360e-11 -2.35199549e-27] [-4.40481721e-11 -1.37953610e-28 -2.34367651e-27] [ 2.20240860e-11 -3.81468360e-11 -4.93781670e-27] [ 2.20240860e-11 3.81468360e-11 -4.09537953e-27] [ 1.44660796e-09 6.51932523e-27 -1.15481638e-26] [-7.23303979e-10 1.25279924e-09 -1.43239149e-26] [-7.23303979e-10 -1.25279924e-09 2.58829579e-26] [ 1.44660796e-09 6.33455074e-27 -1.15209660e-26] [-7.23303979e-10 1.25279924e-09 -1.43293545e-26] [-7.23303979e-10 -1.25279924e-09 2.59220549e-26] [ 1.44660796e-09 6.47313161e-27 -1.15454441e-26] [-7.23303979e-10 1.25279924e-09 -1.43171154e-26] [-7.23303979e-10 -1.25279924e-09 2.58829579e-26] [-1.44660796e-09 -6.47313161e-27 1.15427243e-26] [ 7.23303979e-10 -1.25279924e-09 1.43524727e-26] [ 7.23303979e-10 1.25279924e-09 -2.58557600e-26] [-1.44660796e-09 -6.42693799e-27 1.15576831e-26] [ 7.23303979e-10 -1.25279924e-09 1.43075962e-26] [ 7.23303979e-10 1.25279924e-09 -2.58421611e-26] [-1.44660796e-09 -6.51932523e-27 1.15485038e-26] [ 7.23303979e-10 -1.25279924e-09 1.43524727e-26] [ 7.23303979e-10 1.25279924e-09 -2.58696989e-26] [ 4.79461993e-09 4.77110244e-09 4.00796888e-09] [-6.52920588e-09 1.76671144e-09 4.00796888e-09] [ 1.73458595e-09 -6.53781388e-09 4.00796888e-09] [ 1.73458595e-09 6.53781388e-09 -4.00796888e-09] [ 4.79461993e-09 -4.77110244e-09 -4.00796888e-09] [-6.52920588e-09 -1.76671144e-09 -4.00796888e-09] [ 4.79461993e-09 4.77110244e-09 4.00796888e-09] [-6.52920588e-09 1.76671144e-09 4.00796888e-09] [ 1.73458595e-09 -6.53781388e-09 4.00796888e-09] [ 1.73458595e-09 6.53781388e-09 -4.00796888e-09] [ 4.79461993e-09 -4.77110244e-09 -4.00796888e-09] [-6.52920588e-09 -1.76671144e-09 -4.00796888e-09] [ 4.79461993e-09 4.77110244e-09 4.00796888e-09] [-6.52920588e-09 1.76671144e-09 4.00796888e-09] [ 1.73458595e-09 -6.53781388e-09 4.00796888e-09] [ 1.73458595e-09 6.53781388e-09 -4.00796888e-09] [ 4.79461993e-09 -4.77110244e-09 -4.00796888e-09] [-6.52920588e-09 -1.76671144e-09 -4.00796888e-09] [-4.79461993e-09 -4.77110244e-09 -4.00796888e-09] [ 6.52920588e-09 -1.76671144e-09 -4.00796888e-09] [-1.73458595e-09 6.53781388e-09 -4.00796888e-09] [-1.73458595e-09 -6.53781388e-09 4.00796888e-09] [-4.79461993e-09 4.77110244e-09 4.00796888e-09] [ 6.52920588e-09 1.76671144e-09 4.00796888e-09] [-4.79461993e-09 -4.77110244e-09 -4.00796888e-09] [ 6.52920588e-09 -1.76671144e-09 -4.00796888e-09] [-1.73458595e-09 6.53781388e-09 -4.00796888e-09] [-1.73458595e-09 -6.53781388e-09 4.00796888e-09] [-4.79461993e-09 4.77110244e-09 4.00796888e-09] [ 6.52920588e-09 1.76671144e-09 4.00796888e-09] [-4.79461993e-09 -4.77110244e-09 -4.00796888e-09] [ 6.52920588e-09 -1.76671144e-09 -4.00796888e-09] [-1.73458595e-09 6.53781388e-09 -4.00796888e-09] [-1.73458595e-09 -6.53781388e-09 4.00796888e-09] [-4.79461993e-09 4.77110244e-09 4.00796888e-09] [ 6.52920588e-09 1.76671144e-09 4.00796888e-09]] stress = [-3.88327460e-11 -3.88327460e-11 -8.68695929e-12 1.37008232e-26 8.22231821e-27 3.85126505e-27] energy per atom = -5.995599410895984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0