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 14:40:17 -628.897984 3.879062 BFGS: 1 14:40:17 -631.617774 1.761572 BFGS: 2 14:40:20 -632.890910 1.562887 BFGS: 3 14:40:21 -635.260077 1.256002 BFGS: 4 14:40:22 -637.167783 1.784980 BFGS: 5 14:40:24 -639.030051 2.268683 BFGS: 6 14:40:25 -641.036388 2.365173 BFGS: 7 14:40:26 -642.820619 2.534834 BFGS: 8 14:40:27 -644.417269 2.150964 BFGS: 9 14:40:27 -645.701392 1.495400 BFGS: 10 14:40:27 -646.588410 1.026328 BFGS: 11 14:40:28 -647.191714 0.986268 BFGS: 12 14:40:29 -647.661071 1.181325 BFGS: 13 14:40:29 -648.098063 1.338193 BFGS: 14 14:40:30 -648.523551 1.449553 BFGS: 15 14:40:31 -648.939203 1.532689 BFGS: 16 14:40:32 -649.345642 1.655844 BFGS: 17 14:40:34 -649.757395 1.891683 BFGS: 18 14:40:35 -650.267686 2.166675 BFGS: 19 14:40:35 -650.723028 2.405732 BFGS: 20 14:40:36 -651.183071 2.721062 BFGS: 21 14:40:38 -651.643927 3.024333 BFGS: 22 14:40:39 -652.110425 3.149196 BFGS: 23 14:40:40 -652.586936 2.902196 BFGS: 24 14:40:41 -653.060291 2.388170 BFGS: 25 14:40:43 -653.248797 2.110794 BFGS: 26 14:40:43 -653.623845 1.962425 BFGS: 27 14:40:44 -654.133632 2.122656 BFGS: 28 14:40:45 -654.807509 1.877805 BFGS: 29 14:40:46 -655.192969 1.867689 BFGS: 30 14:40:47 -655.596576 1.314527 BFGS: 31 14:40:48 -655.903568 1.701455 BFGS: 32 14:40:49 -656.117127 1.329150 BFGS: 33 14:40:50 -656.290669 1.648750 BFGS: 34 14:40:51 -656.459485 1.870713 BFGS: 35 14:40:52 -656.851873 1.463382 BFGS: 36 14:40:53 -656.973472 0.682517 BFGS: 37 14:40:54 -657.017956 0.841852 BFGS: 38 14:40:55 -657.058348 0.907532 BFGS: 39 14:40:55 -657.089212 0.902602 BFGS: 40 14:40:57 -657.122068 0.863861 BFGS: 41 14:40:58 -657.153754 0.823808 BFGS: 42 14:40:59 -657.184780 0.781815 BFGS: 43 14:40:59 -657.215171 0.742175 BFGS: 44 14:41:00 -657.245070 0.704297 BFGS: 45 14:41:02 -657.274620 0.668516 BFGS: 46 14:41:03 -657.303932 0.634238 BFGS: 47 14:41:03 -657.333058 0.601179 BFGS: 48 14:41:04 -657.362006 0.568944 BFGS: 49 14:41:05 -657.390746 0.537270 BFGS: 50 14:41:06 -657.419214 0.505902 BFGS: 51 14:41:07 -657.447325 0.474650 BFGS: 52 14:41:08 -657.474971 0.443340 BFGS: 53 14:41:09 -657.502022 0.411837 BFGS: 54 14:41:10 -657.528336 0.380026 BFGS: 55 14:41:10 -657.553750 0.347816 BFGS: 56 14:41:11 -657.578089 0.315138 BFGS: 57 14:41:12 -657.601161 0.281949 BFGS: 58 14:41:13 -657.622756 0.248225 BFGS: 59 14:41:14 -657.642651 0.223945 BFGS: 60 14:41:15 -657.660602 0.197959 BFGS: 61 14:41:15 -657.589045 0.170514 BFGS: 62 14:41:16 -657.602540 0.137011 BFGS: 63 14:41:17 -657.568470 0.154375 BFGS: 64 14:41:18 -657.575273 0.159645 BFGS: 65 14:41:20 -657.577723 0.168602 BFGS: 66 14:41:22 -657.579026 0.156151 BFGS: 67 14:41:23 -657.583247 0.148868 BFGS: 68 14:41:24 -657.587296 0.098113 BFGS: 69 14:41:25 -657.637890 0.127402 BFGS: 70 14:41:25 -657.734975 0.217429 BFGS: 71 14:41:26 -657.746937 0.262601 BFGS: 72 14:41:27 -657.759736 0.292863 BFGS: 73 14:41:28 -657.773249 0.313213 BFGS: 74 14:41:29 -657.787298 0.326685 BFGS: 75 14:41:30 -657.801722 0.334843 BFGS: 76 14:41:30 -657.816375 0.338750 BFGS: 77 14:41:31 -657.830489 0.339105 BFGS: 78 14:41:32 -657.843972 0.336724 BFGS: 79 14:41:33 -657.856894 0.332261 BFGS: 80 14:41:33 -657.781084 0.311918 BFGS: 81 14:41:35 -657.792921 0.303684 BFGS: 82 14:41:35 -657.804085 0.296821 BFGS: 83 14:41:36 -657.814727 0.289211 BFGS: 84 14:41:36 -657.778425 0.273712 BFGS: 85 14:41:37 -657.787888 0.263512 BFGS: 86 14:41:37 -657.796846 0.254853 BFGS: 87 14:41:38 -657.805379 0.245182 BFGS: 88 14:41:39 -657.813487 0.235126 BFGS: 89 14:41:39 -657.821171 0.224806 BFGS: 90 14:41:40 -657.828435 0.214319 BFGS: 91 14:41:41 -657.835284 0.203722 BFGS: 92 14:41:42 -657.841724 0.193062 BFGS: 93 14:41:42 -657.847759 0.182367 BFGS: 94 14:41:43 -657.853396 0.171660 BFGS: 95 14:41:43 -657.858638 0.160954 BFGS: 96 14:41:44 -657.863491 0.150259 BFGS: 97 14:41:45 -657.867961 0.139580 BFGS: 98 14:41:45 -657.872052 0.128916 BFGS: 99 14:41:46 -657.875770 0.118265 BFGS: 100 14:41:46 -657.879119 0.107622 BFGS: 101 14:41:47 -657.882105 0.096976 BFGS: 102 14:41:47 -657.884731 0.086315 BFGS: 103 14:41:48 -657.887004 0.075620 BFGS: 104 14:41:49 -657.888926 0.064868 BFGS: 105 14:41:49 -657.890503 0.054024 BFGS: 106 14:41:50 -657.891739 0.043040 BFGS: 107 14:41:51 -657.892638 0.031836 BFGS: 108 14:41:51 -657.893202 0.020270 BFGS: 109 14:41:52 -657.893437 0.008008 BFGS: 110 14:41:53 -657.893439 0.001614 BFGS: 111 14:41:53 -657.893441 0.001010 BFGS: 112 14:41:54 -657.893448 0.000563 BFGS: 113 14:41:54 -657.893450 0.000339 BFGS: 114 14:41:55 -657.893451 0.000072 BFGS: 115 14:41:56 -657.893451 0.000005 BFGS: 116 14:41:56 -657.893451 0.000005 BFGS: 117 14:41:57 -657.893451 0.000001 BFGS: 118 14:41:57 -657.893451 0.000000 BFGS: 119 14:41:58 -657.893451 0.000000 BFGS: 120 14:41:59 -657.893451 0.000000 BFGS: 121 14:41:59 -657.893451 0.000000 Minimization converged after 121 steps. Maximum force component: 6.57795685442056e-09 eV/Angstrom Maximum stress component: 3.734675923479684e-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 4.82731949e-32 1.27113983e-32] [5.60451406e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [5.13747122e-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] [4.67042838e-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] [1.30771995e-15 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] [7.47268541e-16 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] [4.20338555e-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] [1.02749424e-15 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] [1.16760710e-16 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([[19.017065390441825, 7.286266225571018e-17, -1.51811819956102e-16], [-9.508532695220914, 16.469261733552454, -1.8844477842084733e-16], [1.7605728186866488e-15, 3.065566663772735e-15, 7.757416691118448]]) forces = [[ 4.48054340e-27 -2.95639193e-27 1.74066425e-28] [ 3.20038814e-27 -7.39097982e-28 -8.70332125e-28] [ 2.02691249e-27 -4.98891138e-27 2.61099637e-28] [-6.18741708e-27 2.58684294e-27 7.87187136e-45] [-2.34695130e-27 4.06503890e-27 -5.22199275e-28] [-4.37386379e-27 5.54323487e-28 -1.30549819e-28] [-2.98702893e-27 -4.43458789e-27 -4.35166062e-28] [-1.60019407e-28 8.31485230e-28 -1.41428970e-28] [-1.70687368e-27 1.47819596e-27 -5.22199275e-28] [ 1.20014555e-27 -2.12490670e-27 -1.39253140e-27] [-4.05382498e-27 4.06503890e-27 -5.22199275e-28] [-2.02691249e-27 1.84774496e-28 -1.65363104e-27] [ 4.26718419e-27 -2.95639193e-27 1.33888936e-44] [ 3.84046577e-27 -7.39097982e-28 -6.96265700e-28] [ 2.13359210e-27 -5.17368588e-27 6.60113316e-44] [-6.82749470e-27 2.95639193e-27 7.04987502e-45] [-2.56031051e-27 4.43458789e-27 -6.96265700e-28] [-4.48054340e-27 3.69548991e-28 2.98361565e-44] [ 2.45630216e-09 9.59593815e-27 -1.96955108e-26] [-1.22815108e-09 2.12722007e-09 -2.41170796e-26] [-1.22815108e-09 -2.12722007e-09 4.39920965e-26] [ 2.45630216e-09 9.04161466e-27 -1.94371310e-26] [-1.22815108e-09 2.12722007e-09 -2.44271355e-26] [-1.22815108e-09 -2.12722007e-09 4.39227419e-26] [ 2.45630216e-09 9.78071264e-27 -1.97018853e-26] [-1.22815108e-09 2.12722007e-09 -2.43183439e-26] [-1.22815108e-09 -2.12722007e-09 4.39988959e-26] [-2.45630216e-09 -9.22638915e-27 1.96519942e-26] [ 1.22815108e-09 -2.12722007e-09 2.44706521e-26] [ 1.22815108e-09 2.12722007e-09 -4.41403249e-26] [-2.45630216e-09 -8.85684016e-27 1.96955108e-26] [ 1.22815108e-09 -2.12722007e-09 2.41170796e-26] [ 1.22815108e-09 2.12722007e-09 -4.42055998e-26] [-2.45630216e-09 -9.41116365e-27 1.96519942e-26] [ 1.22815108e-09 -2.12722007e-09 2.44924104e-26] [ 1.22815108e-09 2.12722007e-09 -4.41444046e-26] [-1.46760087e-10 -5.62301830e-28 -1.55388019e-26] [ 7.33800436e-11 -1.27097964e-10 -4.11584380e-27] [ 7.33800436e-11 1.27097964e-10 -9.76258010e-27] [-1.46760087e-10 -5.50753424e-28 -1.61348793e-27] [ 7.33800436e-11 -1.27097964e-10 -6.81387338e-27] [ 7.33800436e-11 1.27097964e-10 -1.76499650e-26] [-1.46760087e-10 -5.62301830e-28 3.95663767e-27] [ 7.33800436e-11 -1.27097964e-10 -2.08262206e-26] [ 7.33800436e-11 1.27097964e-10 -1.37661079e-26] [ 1.46760087e-10 5.62301830e-28 -3.95663767e-27] [-7.33800436e-11 1.27097964e-10 1.24710322e-26] [-7.33800436e-11 -1.27097964e-10 3.67025522e-27] [ 1.46760087e-10 5.62301830e-28 -1.23118261e-26] [-7.33800436e-11 1.27097964e-10 2.73147176e-27] [-7.33800436e-11 -1.27097964e-10 2.81624183e-27] [ 1.46760087e-10 5.62301830e-28 -3.95663767e-27] [-7.33800436e-11 1.27097964e-10 9.68596940e-27] [-7.33800436e-11 -1.27097964e-10 2.62585667e-27] [ 1.43688848e-09 5.50534574e-27 -1.14454159e-26] [-7.18444239e-10 1.24438193e-09 -1.42276022e-26] [-7.18444239e-10 -1.24438193e-09 2.57144949e-26] [ 1.43688848e-09 5.32057124e-27 -1.14800932e-26] [-7.18444239e-10 1.24438193e-09 -1.42276022e-26] [-7.18444239e-10 -1.24438193e-09 2.57117751e-26] [ 1.43688848e-09 5.50534574e-27 -1.14868927e-26] [-7.18444239e-10 1.24438193e-09 -1.42276022e-26] [-7.18444239e-10 -1.24438193e-09 2.57121151e-26] [-1.43688848e-09 -5.32057124e-27 1.14433761e-26] [ 7.18444239e-10 -1.24438193e-09 1.42235225e-26] [ 7.18444239e-10 1.24438193e-09 -2.57042957e-26] [-1.43688848e-09 -5.50534574e-27 1.15032114e-26] [ 7.18444239e-10 -1.24438193e-09 1.42493605e-26] [ 7.18444239e-10 1.24438193e-09 -2.57376131e-26] [-1.43688848e-09 -5.32057124e-27 1.14534053e-26] [ 7.18444239e-10 -1.24438193e-09 1.42276022e-26] [ 7.18444239e-10 1.24438193e-09 -2.56900168e-26] [ 4.81387397e-09 4.81627889e-09 4.05772055e-09] [-6.57795685e-09 1.76079770e-09 4.05772055e-09] [ 1.76408289e-09 -6.57707659e-09 4.05772055e-09] [ 1.76408289e-09 6.57707659e-09 -4.05772055e-09] [ 4.81387397e-09 -4.81627889e-09 -4.05772055e-09] [-6.57795685e-09 -1.76079770e-09 -4.05772055e-09] [ 4.81387397e-09 4.81627889e-09 4.05772055e-09] [-6.57795685e-09 1.76079770e-09 4.05772055e-09] [ 1.76408289e-09 -6.57707659e-09 4.05772055e-09] [ 1.76408289e-09 6.57707659e-09 -4.05772055e-09] [ 4.81387397e-09 -4.81627889e-09 -4.05772055e-09] [-6.57795685e-09 -1.76079770e-09 -4.05772055e-09] [ 4.81387397e-09 4.81627889e-09 4.05772055e-09] [-6.57795685e-09 1.76079770e-09 4.05772055e-09] [ 1.76408289e-09 -6.57707659e-09 4.05772055e-09] [ 1.76408289e-09 6.57707659e-09 -4.05772055e-09] [ 4.81387397e-09 -4.81627889e-09 -4.05772055e-09] [-6.57795685e-09 -1.76079770e-09 -4.05772055e-09] [-4.81387397e-09 -4.81627889e-09 -4.05772055e-09] [ 6.57795685e-09 -1.76079770e-09 -4.05772055e-09] [-1.76408289e-09 6.57707659e-09 -4.05772055e-09] [-1.76408289e-09 -6.57707659e-09 4.05772055e-09] [-4.81387397e-09 4.81627889e-09 4.05772055e-09] [ 6.57795685e-09 1.76079770e-09 4.05772055e-09] [-4.81387397e-09 -4.81627889e-09 -4.05772055e-09] [ 6.57795685e-09 -1.76079770e-09 -4.05772055e-09] [-1.76408289e-09 6.57707659e-09 -4.05772055e-09] [-1.76408289e-09 -6.57707659e-09 4.05772055e-09] [-4.81387397e-09 4.81627889e-09 4.05772055e-09] [ 6.57795685e-09 1.76079770e-09 4.05772055e-09] [-4.81387397e-09 -4.81627889e-09 -4.05772055e-09] [ 6.57795685e-09 -1.76079770e-09 -4.05772055e-09] [-1.76408289e-09 6.57707659e-09 -4.05772055e-09] [-1.76408289e-09 -6.57707659e-09 4.05772055e-09] [-4.81387397e-09 4.81627889e-09 4.05772055e-09] [ 6.57795685e-09 1.76079770e-09 4.05772055e-09]] stress = [-3.73467592e-11 -3.73467592e-11 -3.05161727e-12 1.41807610e-26 8.26839868e-27 5.27474751e-27] energy per atom = -5.995599410900371 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0