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 09:26:41 -628.897984 3.879062 BFGS: 1 09:26:41 -631.617774 1.761572 BFGS: 2 09:26:41 -632.890910 1.562887 BFGS: 3 09:26:41 -635.260077 1.256002 BFGS: 4 09:26:41 -637.167783 1.784980 BFGS: 5 09:26:41 -639.030051 2.268683 BFGS: 6 09:26:42 -641.036388 2.365173 BFGS: 7 09:26:42 -642.820619 2.534834 BFGS: 8 09:26:42 -644.417269 2.150964 BFGS: 9 09:26:42 -645.701392 1.495400 BFGS: 10 09:26:42 -646.588410 1.026328 BFGS: 11 09:26:42 -647.191714 0.986268 BFGS: 12 09:26:42 -647.661071 1.181325 BFGS: 13 09:26:42 -648.098063 1.338193 BFGS: 14 09:26:42 -648.523551 1.449553 BFGS: 15 09:26:42 -648.939203 1.532689 BFGS: 16 09:26:43 -649.345642 1.655844 BFGS: 17 09:26:43 -649.757395 1.891683 BFGS: 18 09:26:43 -650.267686 2.166675 BFGS: 19 09:26:43 -650.723028 2.405732 BFGS: 20 09:26:43 -651.183071 2.721062 BFGS: 21 09:26:43 -651.643927 3.024333 BFGS: 22 09:26:43 -652.110425 3.149196 BFGS: 23 09:26:44 -652.586936 2.902196 BFGS: 24 09:26:44 -653.060291 2.388170 BFGS: 25 09:26:44 -653.248797 2.110794 BFGS: 26 09:26:44 -653.623845 1.962425 BFGS: 27 09:26:44 -654.133632 2.122656 BFGS: 28 09:26:44 -654.807509 1.877805 BFGS: 29 09:26:45 -655.192969 1.867689 BFGS: 30 09:26:45 -655.596576 1.314527 BFGS: 31 09:26:45 -655.903568 1.701455 BFGS: 32 09:26:45 -656.117127 1.329150 BFGS: 33 09:26:45 -656.290669 1.648750 BFGS: 34 09:26:45 -656.459485 1.870713 BFGS: 35 09:26:45 -656.851873 1.463382 BFGS: 36 09:26:45 -656.973472 0.682517 BFGS: 37 09:26:46 -657.017956 0.841852 BFGS: 38 09:26:46 -657.058348 0.907532 BFGS: 39 09:26:46 -657.089212 0.902602 BFGS: 40 09:26:46 -657.122068 0.863861 BFGS: 41 09:26:46 -657.153754 0.823808 BFGS: 42 09:26:46 -657.184780 0.781815 BFGS: 43 09:26:46 -657.215171 0.742175 BFGS: 44 09:26:46 -657.245070 0.704297 BFGS: 45 09:26:46 -657.274620 0.668516 BFGS: 46 09:26:47 -657.303932 0.634238 BFGS: 47 09:26:47 -657.333058 0.601179 BFGS: 48 09:26:47 -657.362006 0.568944 BFGS: 49 09:26:47 -657.390746 0.537270 BFGS: 50 09:26:47 -657.419214 0.505902 BFGS: 51 09:26:47 -657.447325 0.474650 BFGS: 52 09:26:47 -657.474971 0.443340 BFGS: 53 09:26:47 -657.502022 0.411837 BFGS: 54 09:26:47 -657.528336 0.380026 BFGS: 55 09:26:47 -657.553751 0.347816 BFGS: 56 09:26:48 -657.578089 0.315138 BFGS: 57 09:26:48 -657.601161 0.281949 BFGS: 58 09:26:48 -657.622756 0.248225 BFGS: 59 09:26:48 -657.642651 0.223945 BFGS: 60 09:26:48 -657.660602 0.197959 BFGS: 61 09:26:48 -657.589045 0.170514 BFGS: 62 09:26:48 -657.602540 0.137011 BFGS: 63 09:26:49 -657.568470 0.154375 BFGS: 64 09:26:49 -657.575273 0.159645 BFGS: 65 09:26:49 -657.577723 0.168602 BFGS: 66 09:26:49 -657.579026 0.156151 BFGS: 67 09:26:49 -657.583247 0.148868 BFGS: 68 09:26:49 -657.587296 0.098113 BFGS: 69 09:26:49 -657.637890 0.127402 BFGS: 70 09:26:49 -657.734975 0.217429 BFGS: 71 09:26:50 -657.746937 0.262601 BFGS: 72 09:26:50 -657.759736 0.292863 BFGS: 73 09:26:50 -657.773249 0.313213 BFGS: 74 09:26:50 -657.787298 0.326685 BFGS: 75 09:26:50 -657.801722 0.334843 BFGS: 76 09:26:50 -657.816375 0.338750 BFGS: 77 09:26:50 -657.830489 0.339105 BFGS: 78 09:26:50 -657.843972 0.336724 BFGS: 79 09:26:50 -657.856894 0.332261 BFGS: 80 09:26:50 -657.781084 0.311918 BFGS: 81 09:26:51 -657.792921 0.303684 BFGS: 82 09:26:51 -657.804085 0.296821 BFGS: 83 09:26:51 -657.814727 0.289211 BFGS: 84 09:26:51 -657.778425 0.273712 BFGS: 85 09:26:51 -657.787888 0.263512 BFGS: 86 09:26:51 -657.796846 0.254853 BFGS: 87 09:26:51 -657.805379 0.245182 BFGS: 88 09:26:51 -657.813487 0.235126 BFGS: 89 09:26:51 -657.821171 0.224806 BFGS: 90 09:26:51 -657.828435 0.214319 BFGS: 91 09:26:51 -657.835284 0.203722 BFGS: 92 09:26:52 -657.841724 0.193062 BFGS: 93 09:26:52 -657.847760 0.182367 BFGS: 94 09:26:52 -657.853396 0.171660 BFGS: 95 09:26:52 -657.858638 0.160954 BFGS: 96 09:26:52 -657.863491 0.150259 BFGS: 97 09:26:52 -657.867961 0.139580 BFGS: 98 09:26:52 -657.872052 0.128916 BFGS: 99 09:26:52 -657.875770 0.118265 BFGS: 100 09:26:52 -657.879119 0.107622 BFGS: 101 09:26:53 -657.882105 0.096976 BFGS: 102 09:26:53 -657.884731 0.086315 BFGS: 103 09:26:53 -657.887004 0.075620 BFGS: 104 09:26:53 -657.888926 0.064868 BFGS: 105 09:26:53 -657.890504 0.054024 BFGS: 106 09:26:53 -657.891739 0.043040 BFGS: 107 09:26:53 -657.892638 0.031836 BFGS: 108 09:26:53 -657.893202 0.020270 BFGS: 109 09:26:53 -657.893437 0.008008 BFGS: 110 09:26:53 -657.893439 0.001614 BFGS: 111 09:26:54 -657.893441 0.001010 BFGS: 112 09:26:54 -657.893448 0.000563 BFGS: 113 09:26:54 -657.893450 0.000339 BFGS: 114 09:26:54 -657.893451 0.000072 BFGS: 115 09:26:54 -657.893451 0.000005 BFGS: 116 09:26:54 -657.893451 0.000005 BFGS: 117 09:26:54 -657.893451 0.000001 BFGS: 118 09:26:54 -657.893451 0.000000 BFGS: 119 09:26:54 -657.893451 0.000000 BFGS: 120 09:26:54 -657.893451 0.000000 BFGS: 121 09:26:55 -657.893451 0.000000 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