element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] 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 = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 14:40:17 -639.098779 24.201375 BFGS: 1 14:40:17 -636.914434 4.120312 BFGS: 2 14:40:18 -639.512293 3.452767 BFGS: 3 14:40:18 -643.196513 3.294200 BFGS: 4 14:40:18 -646.995375 3.142034 BFGS: 5 14:40:18 -641.941494 43.668773 BFGS: 6 14:40:18 -648.973417 3.142729 BFGS: 7 14:40:18 -650.102059 2.718298 BFGS: 8 14:40:18 -651.470823 2.009276 BFGS: 9 14:40:18 -652.444209 1.342364 BFGS: 10 14:40:18 -653.153885 1.507995 BFGS: 11 14:40:18 -653.698451 2.419583 BFGS: 12 14:40:19 -654.115610 2.227168 BFGS: 13 14:40:19 -654.413933 1.598036 BFGS: 14 14:40:22 -654.613778 1.261065 BFGS: 15 14:40:23 -654.747556 1.240030 BFGS: 16 14:40:25 -654.862771 1.223421 BFGS: 17 14:40:27 -654.977850 1.201988 BFGS: 18 14:40:28 -655.095150 1.182150 BFGS: 19 14:40:29 -655.214055 1.162585 BFGS: 20 14:40:31 -655.333835 1.143670 BFGS: 21 14:40:32 -655.453744 1.124636 BFGS: 22 14:40:34 -655.573233 1.105578 BFGS: 23 14:40:36 -655.691829 1.086373 BFGS: 24 14:40:37 -655.809175 1.120130 BFGS: 25 14:40:38 -655.924973 1.142425 BFGS: 26 14:40:40 -656.038993 1.155551 BFGS: 27 14:40:41 -656.151051 1.161223 BFGS: 28 14:40:42 -656.261007 1.160811 BFGS: 29 14:40:43 -656.368756 1.155381 BFGS: 30 14:40:44 -656.474222 1.145803 BFGS: 31 14:40:45 -656.577351 1.132775 BFGS: 32 14:40:46 -656.678111 1.116874 BFGS: 33 14:40:47 -656.776483 1.098574 BFGS: 34 14:40:48 -656.872460 1.078267 BFGS: 35 14:40:50 -656.966045 1.056281 BFGS: 36 14:40:50 -657.057248 1.032890 BFGS: 37 14:40:52 -657.146083 1.008324 BFGS: 38 14:40:53 -657.232566 0.982776 BFGS: 39 14:40:54 -657.316717 0.956408 BFGS: 40 14:40:55 -657.398558 0.929360 BFGS: 41 14:40:56 -657.478109 0.901746 BFGS: 42 14:40:56 -657.555392 0.873666 BFGS: 43 14:40:57 -657.630425 0.845201 BFGS: 44 14:40:58 -657.703229 0.816423 BFGS: 45 14:40:58 -657.773822 0.787392 BFGS: 46 14:41:00 -657.842220 0.758156 BFGS: 47 14:41:01 -657.908438 0.728760 BFGS: 48 14:41:01 -657.972489 0.699240 BFGS: 49 14:41:02 -658.034385 0.669625 BFGS: 50 14:41:03 -658.094135 0.639944 BFGS: 51 14:41:04 -658.151746 0.610216 BFGS: 52 14:41:05 -658.207225 0.580463 BFGS: 53 14:41:06 -658.260575 0.550701 BFGS: 54 14:41:06 -658.311796 0.520945 BFGS: 55 14:41:07 -658.360890 0.491208 BFGS: 56 14:41:08 -658.407852 0.461502 BFGS: 57 14:41:09 -658.452677 0.431841 BFGS: 58 14:41:10 -658.495359 0.402237 BFGS: 59 14:41:10 -658.535888 0.372703 BFGS: 60 14:41:11 -658.574252 0.343253 BFGS: 61 14:41:12 -658.610763 0.301866 BFGS: 62 14:41:13 -658.644062 0.263068 BFGS: 63 14:41:14 -658.675816 0.237965 BFGS: 64 14:41:15 -658.705267 0.208882 BFGS: 65 14:41:15 -658.732666 0.183483 BFGS: 66 14:41:16 -658.757797 0.169625 BFGS: 67 14:41:16 -658.780696 0.158704 BFGS: 68 14:41:17 -658.801282 0.147051 BFGS: 69 14:41:18 -658.819534 0.134680 BFGS: 70 14:41:19 -658.835394 0.121472 BFGS: 71 14:41:20 -658.848813 0.107345 BFGS: 72 14:41:20 -658.859723 0.092129 BFGS: 73 14:41:21 -658.868043 0.075573 BFGS: 74 14:41:22 -658.873661 0.057162 BFGS: 75 14:41:22 -658.876413 0.055723 BFGS: 76 14:41:23 -658.877082 0.060180 BFGS: 77 14:41:24 -658.878364 0.063707 BFGS: 78 14:41:25 -658.879671 0.061187 BFGS: 79 14:41:26 -658.880479 0.054093 BFGS: 80 14:41:26 -658.880848 0.049957 BFGS: 81 14:41:27 -658.881114 0.048070 BFGS: 82 14:41:27 -658.881533 0.046666 BFGS: 83 14:41:28 -658.882037 0.046535 BFGS: 84 14:41:29 -658.882508 0.048550 BFGS: 85 14:41:30 -658.882905 0.066111 BFGS: 86 14:41:30 -658.883390 0.098858 BFGS: 87 14:41:31 -658.884229 0.140187 BFGS: 88 14:41:32 -658.885483 0.178293 BFGS: 89 14:41:33 -658.886872 0.199450 BFGS: 90 14:41:33 -658.888351 0.206390 BFGS: 91 14:41:34 -658.889825 0.200220 BFGS: 92 14:41:34 -658.891244 0.182025 BFGS: 93 14:41:35 -658.892615 0.152482 BFGS: 94 14:41:36 -658.893962 0.111747 BFGS: 95 14:41:36 -658.895273 0.057485 BFGS: 96 14:41:37 -658.896039 0.012970 BFGS: 97 14:41:37 -658.896205 0.005816 BFGS: 98 14:41:38 -658.896160 0.002975 BFGS: 99 14:41:39 -658.896130 0.002533 BFGS: 100 14:41:40 -658.896115 0.002731 BFGS: 101 14:41:40 -658.896106 0.001647 BFGS: 102 14:41:41 -658.896107 0.000547 BFGS: 103 14:41:42 -658.896108 0.000103 BFGS: 104 14:41:42 -658.896109 0.000030 BFGS: 105 14:41:43 -658.896110 0.000029 BFGS: 106 14:41:43 -658.896110 0.000008 BFGS: 107 14:41:43 -658.896110 0.000002 BFGS: 108 14:41:43 -658.896110 0.000001 BFGS: 109 14:41:44 -658.896110 0.000000 BFGS: 110 14:41:44 -658.896110 0.000000 BFGS: 111 14:41:44 -658.896110 0.000000 BFGS: 112 14:41:44 -658.896110 0.000000 Minimization converged after 112 steps. Maximum force component: 6.083383917818907e-09 eV/Angstrom Maximum stress component: 5.878970539436688e-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 = [[4.37461254e-01 6.14866792e-32 7.45315485e-33] [1.00000000e+00 4.37461254e-01 8.11918146e-32] [5.62538746e-01 5.62538746e-01 1.22451632e-16] [1.04127921e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.70794588e-01 3.33333333e-01] [2.29205412e-01 8.95872079e-01 3.33333333e-01] [7.70794588e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.04127921e-01 6.66666667e-01] [8.95872079e-01 2.29205412e-01 6.66666667e-01] [5.62538746e-01 0.00000000e+00 0.00000000e+00] [1.87456328e-16 5.62538746e-01 1.22451632e-16] [4.37461254e-01 4.37461254e-01 1.18404730e-31] [2.29205412e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.95872079e-01 3.33333333e-01] [1.04127921e-01 7.70794588e-01 3.33333333e-01] [8.95872079e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.29205412e-01 6.66666667e-01] [7.70794588e-01 1.04127921e-01 6.66666667e-01] [2.70962518e-01 0.00000000e+00 0.00000000e+00] [2.34320410e-17 2.70962518e-01 8.45748069e-32] [7.29037482e-01 7.29037482e-01 1.22451632e-16] [9.37629185e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.04295852e-01 3.33333333e-01] [3.95704148e-01 6.23708149e-02 3.33333333e-01] [6.04295852e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.37629185e-01 6.66666667e-01] [6.23708149e-02 3.95704148e-01 6.66666667e-01] [7.29037482e-01 1.09361803e-32 0.00000000e+00] [1.00000000e+00 7.29037482e-01 1.22451632e-16] [2.70962518e-01 2.70962518e-01 9.30322875e-32] [3.95704148e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.23708149e-02 3.33333333e-01] [9.37629185e-01 6.04295852e-01 3.33333333e-01] [6.23708149e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.95704148e-01 6.66666667e-01] [6.04295852e-01 9.37629185e-01 6.66666667e-01] [2.44015182e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 2.44015182e-01 5.00000000e-01] [7.55984818e-01 7.55984818e-01 5.00000000e-01] [9.10681849e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.77348516e-01 8.33333333e-01] [4.22651484e-01 8.93181511e-02 8.33333333e-01] [5.77348516e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.10681849e-01 1.66666667e-01] [8.93181511e-02 4.22651484e-01 1.66666667e-01] [7.55984818e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.55984818e-01 5.00000000e-01] [2.44015182e-01 2.44015182e-01 5.00000000e-01] [4.22651484e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.93181511e-02 8.33333333e-01] [9.10681849e-01 5.77348516e-01 8.33333333e-01] [8.93181511e-02 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.22651484e-01 1.66666667e-01] [5.77348516e-01 9.10681849e-01 1.66666667e-01] [5.05183618e-01 4.94816382e-01 6.91455087e-01] [5.05183618e-01 1.03672354e-02 6.91455087e-01] [9.89632765e-01 4.94816382e-01 6.91455087e-01] [4.94816382e-01 5.05183618e-01 3.08544913e-01] [1.03672354e-02 5.05183618e-01 3.08544913e-01] [4.94816382e-01 9.89632765e-01 3.08544913e-01] [1.71850284e-01 8.28149716e-01 2.47884199e-02] [1.71850284e-01 3.43700569e-01 2.47884199e-02] [6.56299431e-01 8.28149716e-01 2.47884199e-02] [1.61483049e-01 8.38516951e-01 6.41878247e-01] [6.77033902e-01 8.38516951e-01 6.41878247e-01] [1.61483049e-01 3.22966098e-01 6.41878247e-01] [8.38516951e-01 1.61483049e-01 3.58121753e-01] [8.38516951e-01 6.77033902e-01 3.58121753e-01] [3.22966098e-01 1.61483049e-01 3.58121753e-01] [8.28149716e-01 1.71850284e-01 9.75211580e-01] [3.43700569e-01 1.71850284e-01 9.75211580e-01] [8.28149716e-01 6.56299431e-01 9.75211580e-01] [6.69743043e-01 7.53844286e-01 5.57402720e-01] [2.46155714e-01 9.15898757e-01 5.57402720e-01] [8.41012432e-02 3.30256957e-01 5.57402720e-01] [7.53844286e-01 6.69743043e-01 4.42597280e-01] [9.15898757e-01 2.46155714e-01 4.42597280e-01] [3.30256957e-01 8.41012432e-02 4.42597280e-01] [3.36409710e-01 8.71776194e-02 8.90736054e-01] [9.12822381e-01 2.49232090e-01 8.90736054e-01] [7.50767910e-01 6.63590290e-01 8.90736054e-01] [4.20510953e-01 3.07637621e-03 7.75930613e-01] [5.82565423e-01 5.79489047e-01 7.75930613e-01] [9.96923624e-01 4.17434577e-01 7.75930613e-01] [3.07637621e-03 4.20510953e-01 2.24069387e-01] [5.79489047e-01 5.82565423e-01 2.24069387e-01] [4.17434577e-01 9.96923624e-01 2.24069387e-01] [8.71776194e-02 3.36409710e-01 1.09263946e-01] [2.49232090e-01 9.12822381e-01 1.09263946e-01] [6.63590290e-01 7.50767910e-01 1.09263946e-01] [3.30256957e-01 2.46155714e-01 4.42597280e-01] [7.53844286e-01 8.41012432e-02 4.42597280e-01] [9.15898757e-01 6.69743043e-01 4.42597280e-01] [2.46155714e-01 3.30256957e-01 5.57402720e-01] [8.41012432e-02 7.53844286e-01 5.57402720e-01] [6.69743043e-01 9.15898757e-01 5.57402720e-01] [9.96923624e-01 5.79489047e-01 7.75930613e-01] [4.20510953e-01 4.17434577e-01 7.75930613e-01] [5.82565423e-01 3.07637621e-03 7.75930613e-01] [9.12822381e-01 6.63590290e-01 8.90736054e-01] [7.50767910e-01 8.71776194e-02 8.90736054e-01] [3.36409710e-01 2.49232090e-01 8.90736054e-01] [6.63590290e-01 9.12822381e-01 1.09263946e-01] [8.71776194e-02 7.50767910e-01 1.09263946e-01] [2.49232090e-01 3.36409710e-01 1.09263946e-01] [5.79489047e-01 9.96923624e-01 2.24069387e-01] [4.17434577e-01 4.20510953e-01 2.24069387e-01] [3.07637621e-03 5.82565423e-01 2.24069387e-01]] cellpar = Cell([[18.95222060001666, 5.22455721143915e-18, 4.071503629467488e-18], [-9.476110300008328, 16.413104497741184, -2.791595557618704e-16], [1.6566455673144494e-18, 3.9630944869958215e-15, 7.2870114060980065]]) forces = [[-9.08807782e-10 -2.73549028e-28 -1.90768076e-28] [ 4.54403891e-10 -7.87050627e-10 1.33902519e-26] [ 4.54403891e-10 7.87050627e-10 -1.31937354e-26] [-9.08807782e-10 -2.50530972e-28 -1.87734178e-28] [ 4.54403891e-10 -7.87050627e-10 1.33831062e-26] [ 4.54403891e-10 7.87050627e-10 -1.31950128e-26] [-9.08807782e-10 -2.73549028e-28 -1.88851930e-28] [ 4.54403891e-10 -7.87050627e-10 1.33889744e-26] [ 4.54403891e-10 7.87050627e-10 -1.31975676e-26] [ 9.08807782e-10 2.50530972e-28 1.95239084e-28] [-4.54403891e-10 7.87050627e-10 -1.33857809e-26] [-4.54403891e-10 -7.87050627e-10 1.31911805e-26] [ 9.08807782e-10 2.39021944e-28 1.95239084e-28] [-4.54403891e-10 7.87050627e-10 -1.33966390e-26] [-4.54403891e-10 -7.87050627e-10 1.31895837e-26] [ 9.08807782e-10 2.50530972e-28 1.95079405e-28] [-4.54403891e-10 7.87050627e-10 -1.33876970e-26] [-4.54403891e-10 -7.87050627e-10 1.31911805e-26] [-3.51423629e-10 -1.88949149e-28 -7.29414410e-29] [ 1.75711814e-10 -3.04341790e-10 5.18145640e-27] [ 1.75711814e-10 3.04341790e-10 -5.10085037e-27] [-3.51423629e-10 -2.81021373e-28 -7.54963025e-29] [ 1.75711814e-10 -3.04341790e-10 5.18145640e-27] [ 1.75711814e-10 3.04341790e-10 -5.10596009e-27] [-3.51423629e-10 -2.81021373e-28 -7.03865795e-29] [ 1.75711814e-10 -3.04341790e-10 5.17634667e-27] [ 1.75711814e-10 3.04341790e-10 -5.10596009e-27] [ 3.51423629e-10 2.81021373e-28 7.42188717e-29] [-1.75711814e-10 3.04341790e-10 -5.17634667e-27] [-1.75711814e-10 -3.04341790e-10 5.10085037e-27] [ 3.51423629e-10 1.42913037e-28 7.03865795e-29] [-1.75711814e-10 3.04341790e-10 -5.17123695e-27] [-1.75711814e-10 -3.04341790e-10 5.09893422e-27] [ 3.51423629e-10 1.88949149e-28 7.29414410e-29] [-1.75711814e-10 3.04341790e-10 -5.17826282e-27] [-1.75711814e-10 -3.04341790e-10 5.10596009e-27] [ 1.42063341e-09 3.91625904e-28 2.69426470e-28] [-7.10316705e-10 1.23030462e-09 -2.09663092e-26] [-7.10316705e-10 -1.23030462e-09 2.06100174e-26] [ 1.42063341e-09 3.45589792e-28 2.92420224e-28] [-7.10316705e-10 1.23030462e-09 -2.09190442e-26] [-7.10316705e-10 -1.23030462e-09 2.06662244e-26] [ 1.42063341e-09 3.91625904e-28 2.66871609e-28] [-7.10316705e-10 1.23030462e-09 -2.09650317e-26] [-7.10316705e-10 -1.23030462e-09 2.06074625e-26] [-1.42063341e-09 -4.37662016e-28 -2.69426470e-28] [ 7.10316705e-10 -1.23030462e-09 2.09433154e-26] [ 7.10316705e-10 1.23030462e-09 -2.06164046e-26] [-1.42063341e-09 -4.83698128e-28 -2.69426470e-28] [ 7.10316705e-10 -1.23030462e-09 2.09688640e-26] [ 7.10316705e-10 1.23030462e-09 -2.06917730e-26] [-1.42063341e-09 -3.91625904e-28 -2.70703901e-28] [ 7.10316705e-10 -1.23030462e-09 2.09426168e-26] [ 7.10316705e-10 1.23030462e-09 -2.06202369e-26] [-1.53358504e-10 8.85415733e-11 -1.66263152e-09] [-6.67115286e-26 -1.77083147e-10 -1.66263152e-09] [ 1.53358504e-10 8.85415733e-11 -1.66263152e-09] [ 1.53358504e-10 -8.85415733e-11 1.66263152e-09] [-1.53358504e-10 -8.85415733e-11 1.66263152e-09] [ 2.31678678e-26 1.77083147e-10 1.66263152e-09] [-1.53358504e-10 8.85415733e-11 -1.66263152e-09] [-5.37868316e-26 -1.77083147e-10 -1.66263152e-09] [ 1.53358504e-10 8.85415733e-11 -1.66263152e-09] [ 1.53358504e-10 -8.85415733e-11 1.66263152e-09] [-1.53358504e-10 -8.85415733e-11 1.66263152e-09] [ 5.37868316e-26 1.77083147e-10 1.66263152e-09] [-1.53358504e-10 8.85415733e-11 -1.66263152e-09] [ 5.06631116e-27 -1.77083147e-10 -1.66263152e-09] [ 1.53358504e-10 8.85415733e-11 -1.66263152e-09] [ 1.53358504e-10 -8.85415733e-11 1.66263152e-09] [-1.53358504e-10 -8.85415733e-11 1.66263152e-09] [ 2.31678678e-26 1.77083147e-10 1.66263152e-09] [-3.63755925e-09 4.92434087e-09 -1.23475782e-09] [-2.44582467e-09 -5.61238916e-09 -1.23475782e-09] [ 6.08338392e-09 6.88048284e-10 -1.23475782e-09] [ 6.08338392e-09 -6.88048284e-10 1.23475782e-09] [-3.63755925e-09 -4.92434087e-09 1.23475782e-09] [-2.44582467e-09 5.61238916e-09 1.23475782e-09] [-3.63755925e-09 4.92434087e-09 -1.23475782e-09] [-2.44582467e-09 -5.61238916e-09 -1.23475782e-09] [ 6.08338392e-09 6.88048284e-10 -1.23475782e-09] [ 6.08338392e-09 -6.88048284e-10 1.23475782e-09] [-3.63755925e-09 -4.92434087e-09 1.23475782e-09] [-2.44582467e-09 5.61238916e-09 1.23475782e-09] [-3.63755925e-09 4.92434087e-09 -1.23475782e-09] [-2.44582467e-09 -5.61238916e-09 -1.23475782e-09] [ 6.08338392e-09 6.88048284e-10 -1.23475782e-09] [ 6.08338392e-09 -6.88048284e-10 1.23475782e-09] [-3.63755925e-09 -4.92434087e-09 1.23475782e-09] [-2.44582467e-09 5.61238916e-09 1.23475782e-09] [ 3.63755925e-09 -4.92434087e-09 1.23475782e-09] [ 2.44582467e-09 5.61238916e-09 1.23475782e-09] [-6.08338392e-09 -6.88048284e-10 1.23475782e-09] [-6.08338392e-09 6.88048284e-10 -1.23475782e-09] [ 3.63755925e-09 4.92434087e-09 -1.23475782e-09] [ 2.44582467e-09 -5.61238916e-09 -1.23475782e-09] [ 3.63755925e-09 -4.92434087e-09 1.23475782e-09] [ 2.44582467e-09 5.61238916e-09 1.23475782e-09] [-6.08338392e-09 -6.88048284e-10 1.23475782e-09] [-6.08338392e-09 6.88048284e-10 -1.23475782e-09] [ 3.63755925e-09 4.92434087e-09 -1.23475782e-09] [ 2.44582467e-09 -5.61238916e-09 -1.23475782e-09] [ 3.63755925e-09 -4.92434087e-09 1.23475782e-09] [ 2.44582467e-09 5.61238916e-09 1.23475782e-09] [-6.08338392e-09 -6.88048284e-10 1.23475782e-09] [-6.08338392e-09 6.88048284e-10 -1.23475782e-09] [ 3.63755925e-09 4.92434087e-09 -1.23475782e-09] [ 2.44582467e-09 -5.61238916e-09 -1.23475782e-09]] stress = [ 5.87897054e-11 5.87897054e-11 -2.60645715e-12 -3.23570690e-26 -1.30532683e-28 1.91198088e-26] energy per atom = -6.004883282984053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0