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 21:19:46 -639.098779 24.2014 BFGS: 1 21:19:47 -636.914434 4.1203 BFGS: 2 21:19:47 -639.512293 3.4528 BFGS: 3 21:19:47 -643.196513 3.2942 BFGS: 4 21:19:47 -646.995375 3.1420 BFGS: 5 21:19:47 -641.941494 43.6688 BFGS: 6 21:19:47 -648.973417 3.1427 BFGS: 7 21:19:47 -650.102059 2.7183 BFGS: 8 21:19:47 -651.470823 2.0093 BFGS: 9 21:19:47 -652.444209 1.3424 BFGS: 10 21:19:47 -653.153885 1.5080 BFGS: 11 21:19:47 -653.698451 2.4196 BFGS: 12 21:19:47 -654.115610 2.2272 BFGS: 13 21:19:47 -654.413933 1.5980 BFGS: 14 21:19:47 -654.613778 1.2611 BFGS: 15 21:19:47 -654.747556 1.2400 BFGS: 16 21:19:47 -654.862771 1.2234 BFGS: 17 21:19:48 -654.977850 1.2020 BFGS: 18 21:19:48 -655.095150 1.1821 BFGS: 19 21:19:48 -655.214055 1.1626 BFGS: 20 21:19:48 -655.333835 1.1437 BFGS: 21 21:19:48 -655.453744 1.1246 BFGS: 22 21:19:48 -655.573233 1.1056 BFGS: 23 21:19:48 -655.691829 1.0864 BFGS: 24 21:19:48 -655.809175 1.1201 BFGS: 25 21:19:48 -655.924973 1.1424 BFGS: 26 21:19:48 -656.038993 1.1556 BFGS: 27 21:19:48 -656.151051 1.1612 BFGS: 28 21:19:48 -656.261007 1.1608 BFGS: 29 21:19:48 -656.368756 1.1554 BFGS: 30 21:19:48 -656.474222 1.1458 BFGS: 31 21:19:48 -656.577351 1.1328 BFGS: 32 21:19:49 -656.678111 1.1169 BFGS: 33 21:19:49 -656.776483 1.0986 BFGS: 34 21:19:49 -656.872460 1.0783 BFGS: 35 21:19:49 -656.966045 1.0563 BFGS: 36 21:19:49 -657.057248 1.0329 BFGS: 37 21:19:49 -657.146083 1.0083 BFGS: 38 21:19:49 -657.232566 0.9828 BFGS: 39 21:19:49 -657.316717 0.9564 BFGS: 40 21:19:49 -657.398558 0.9294 BFGS: 41 21:19:49 -657.478109 0.9017 BFGS: 42 21:19:49 -657.555392 0.8737 BFGS: 43 21:19:49 -657.630425 0.8452 BFGS: 44 21:19:49 -657.703229 0.8164 BFGS: 45 21:19:49 -657.773822 0.7874 BFGS: 46 21:19:49 -657.842220 0.7582 BFGS: 47 21:19:49 -657.908438 0.7288 BFGS: 48 21:19:50 -657.972489 0.6992 BFGS: 49 21:19:50 -658.034385 0.6696 BFGS: 50 21:19:50 -658.094135 0.6399 BFGS: 51 21:19:50 -658.151746 0.6102 BFGS: 52 21:19:50 -658.207225 0.5805 BFGS: 53 21:19:50 -658.260575 0.5507 BFGS: 54 21:19:50 -658.311796 0.5209 BFGS: 55 21:19:50 -658.360890 0.4912 BFGS: 56 21:19:50 -658.407852 0.4615 BFGS: 57 21:19:50 -658.452677 0.4318 BFGS: 58 21:19:50 -658.495359 0.4022 BFGS: 59 21:19:50 -658.535888 0.3727 BFGS: 60 21:19:50 -658.574252 0.3433 BFGS: 61 21:19:50 -658.610763 0.3019 BFGS: 62 21:19:50 -658.644062 0.2631 BFGS: 63 21:19:50 -658.675816 0.2380 BFGS: 64 21:19:51 -658.705267 0.2089 BFGS: 65 21:19:51 -658.732666 0.1835 BFGS: 66 21:19:51 -658.757797 0.1696 BFGS: 67 21:19:51 -658.780696 0.1587 BFGS: 68 21:19:51 -658.801282 0.1471 BFGS: 69 21:19:51 -658.819534 0.1347 BFGS: 70 21:19:51 -658.835394 0.1215 BFGS: 71 21:19:51 -658.848813 0.1073 BFGS: 72 21:19:51 -658.859723 0.0921 BFGS: 73 21:19:51 -658.868043 0.0756 BFGS: 74 21:19:51 -658.873661 0.0572 BFGS: 75 21:19:51 -658.876413 0.0557 BFGS: 76 21:19:51 -658.877082 0.0602 BFGS: 77 21:19:51 -658.878364 0.0637 BFGS: 78 21:19:51 -658.879671 0.0612 BFGS: 79 21:19:51 -658.880479 0.0541 BFGS: 80 21:19:52 -658.880848 0.0500 BFGS: 81 21:19:52 -658.881114 0.0481 BFGS: 82 21:19:52 -658.881533 0.0467 BFGS: 83 21:19:52 -658.882037 0.0465 BFGS: 84 21:19:52 -658.882508 0.0485 BFGS: 85 21:19:52 -658.882905 0.0661 BFGS: 86 21:19:52 -658.883390 0.0989 BFGS: 87 21:19:52 -658.884229 0.1402 BFGS: 88 21:19:52 -658.885483 0.1783 BFGS: 89 21:19:52 -658.886872 0.1994 BFGS: 90 21:19:52 -658.888351 0.2064 BFGS: 91 21:19:52 -658.889825 0.2002 BFGS: 92 21:19:52 -658.891244 0.1820 BFGS: 93 21:19:52 -658.892615 0.1525 BFGS: 94 21:19:52 -658.893962 0.1117 BFGS: 95 21:19:52 -658.895273 0.0575 BFGS: 96 21:19:52 -658.896039 0.0130 BFGS: 97 21:19:53 -658.896205 0.0058 BFGS: 98 21:19:53 -658.896160 0.0030 BFGS: 99 21:19:53 -658.896130 0.0025 BFGS: 100 21:19:53 -658.896115 0.0027 BFGS: 101 21:19:53 -658.896106 0.0016 BFGS: 102 21:19:53 -658.896107 0.0005 BFGS: 103 21:19:53 -658.896108 0.0001 BFGS: 104 21:19:53 -658.896109 0.0000 BFGS: 105 21:19:53 -658.896110 0.0000 BFGS: 106 21:19:53 -658.896110 0.0000 BFGS: 107 21:19:53 -658.896110 0.0000 BFGS: 108 21:19:53 -658.896110 0.0000 BFGS: 109 21:19:53 -658.896110 0.0000 BFGS: 110 21:19:53 -658.896110 0.0000 BFGS: 111 21:19:54 -658.896110 0.0000 BFGS: 112 21:19:54 -658.896110 0.0000 Minimization converged after 112 steps. Maximum force component: 6.087267772782518e-09 eV/Angstrom Maximum stress component: 5.868012556839506e-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 4.13040288e-32 0.00000000e+00] [3.74912656e-16 4.37461254e-01 1.38702683e-31] [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 7.96041282e-32 2.87554343e-32] [3.74912656e-16 5.62538746e-01 1.22451632e-16] [4.37461254e-01 4.37461254e-01 1.04872760e-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] [1.40592246e-16 2.70962518e-01 3.38299227e-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 3.75491171e-34 1.95579241e-33] [7.49825312e-16 7.29037482e-01 1.22451632e-16] [2.70962518e-01 2.70962518e-01 1.35319691e-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] [0.00000000e+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] [4.21776738e-16 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([[18.952220600016204, -5.72744758482312e-17, 4.0715036294579295e-18], [-9.4761103000081, 16.413104497740793, -2.7915955576166075e-16], [1.656645567311072e-18, 3.963094486995813e-15, 7.287011406097922]]) forces = [[-9.02122814e-10 2.74927438e-27 -1.95719099e-28] [ 4.51061407e-10 -7.81261274e-10 1.32879523e-26] [ 4.51061407e-10 7.81261274e-10 -1.30940695e-26] [-9.02122814e-10 2.73776535e-27 -1.84860937e-28] [ 4.51061407e-10 -7.81261274e-10 1.32943395e-26] [ 4.51061407e-10 7.81261274e-10 -1.31018140e-26] [-9.02122814e-10 2.74927438e-27 -1.98194121e-28] [ 4.51061407e-10 -7.81261274e-10 1.32879523e-26] [ 4.51061407e-10 7.81261274e-10 -1.30941494e-26] [ 9.02122814e-10 -2.72625633e-27 1.93802953e-28] [-4.51061407e-10 7.81261274e-10 -1.32943395e-26] [-4.51061407e-10 -7.81261274e-10 1.30826525e-26] [ 9.02122814e-10 -2.72625633e-27 1.92525522e-28] [-4.51061407e-10 7.81261274e-10 -1.32892298e-26] [-4.51061407e-10 -7.81261274e-10 1.30941494e-26] [ 9.02122814e-10 -2.72625633e-27 1.93164237e-28] [-4.51061407e-10 7.81261274e-10 -1.32930621e-26] [-4.51061407e-10 -7.81261274e-10 1.30839299e-26] [-3.53561754e-10 1.06847976e-27 -7.85104974e-29] [ 1.76780877e-10 -3.06193461e-10 5.20400822e-27] [ 1.76780877e-10 3.06193461e-10 -5.13443974e-27] [-3.53561754e-10 9.99425595e-28 -8.10653589e-29] [ 1.76780877e-10 -3.06193461e-10 5.20784052e-27] [ 1.76780877e-10 3.06193461e-10 -5.13124616e-27] [-3.53561754e-10 1.06847976e-27 -8.23427896e-29] [ 1.76780877e-10 -3.06193461e-10 5.20081465e-27] [ 1.76780877e-10 3.06193461e-10 -5.13060745e-27] [ 3.53561754e-10 -9.76407539e-28 7.65943512e-29] [-1.76780877e-10 3.06193461e-10 -5.21295024e-27] [-1.76780877e-10 -3.06193461e-10 5.13188488e-27] [ 3.53561754e-10 -1.06847976e-27 8.61750819e-29] [-1.76780877e-10 3.06193461e-10 -5.21295024e-27] [-1.76780877e-10 -3.06193461e-10 5.13571717e-27] [ 3.53561754e-10 -9.76407539e-28 8.10653589e-29] [-1.76780877e-10 3.06193461e-10 -5.21231152e-27] [-1.76780877e-10 -3.06193461e-10 5.13188488e-27] [ 1.41645033e-09 -4.28057755e-27 2.93757076e-28] [-7.08225164e-10 1.22668197e-09 -2.08625386e-26] [-7.08225164e-10 -1.22668197e-09 2.05483426e-26] [ 1.41645033e-09 -4.23454144e-27 3.17070188e-28] [-7.08225164e-10 1.22668197e-09 -2.08401836e-26] [-7.08225164e-10 -1.22668197e-09 2.05607976e-26] [ 1.41645033e-09 -4.28057755e-27 2.92160288e-28] [-7.08225164e-10 1.22668197e-09 -2.08638160e-26] [-7.08225164e-10 -1.22668197e-09 2.05493007e-26] [-1.41645033e-09 4.28057755e-27 -3.02379734e-28] [ 7.08225164e-10 -1.22668197e-09 2.08663709e-26] [ 7.08225164e-10 1.22668197e-09 -2.05607976e-26] [-1.41645033e-09 4.18850533e-27 -2.94076434e-28] [ 7.08225164e-10 -1.22668197e-09 2.08893647e-26] [ 7.08225164e-10 1.22668197e-09 -2.05556879e-26] [-1.41645033e-09 4.28057755e-27 -3.01741019e-28] [ 7.08225164e-10 -1.22668197e-09 2.08657322e-26] [ 7.08225164e-10 1.22668197e-09 -2.05607976e-26] [-1.53618144e-10 8.86914769e-11 -1.66240348e-09] [-3.33723769e-26 -1.77382954e-10 -1.66240348e-09] [ 1.53618144e-10 8.86914769e-11 -1.66240348e-09] [ 1.53618144e-10 -8.86914769e-11 1.66240348e-09] [-1.53618144e-10 -8.86914769e-11 1.66240348e-09] [-7.78649913e-27 1.77382954e-10 1.66240348e-09] [-1.53618144e-10 8.86914769e-11 -1.66240348e-09] [-5.13819794e-27 -1.77382954e-10 -1.66240348e-09] [ 1.53618144e-10 8.86914769e-11 -1.66240348e-09] [ 1.53618144e-10 -8.86914769e-11 1.66240348e-09] [-1.53618144e-10 -8.86914769e-11 1.66240348e-09] [ 6.16065558e-26 1.77382954e-10 1.66240348e-09] [-1.53618144e-10 8.86914769e-11 -1.66240348e-09] [-3.09875921e-26 -1.77382954e-10 -1.66240348e-09] [ 1.53618144e-10 8.86914769e-11 -1.66240348e-09] [ 1.53618144e-10 -8.86914769e-11 1.66240348e-09] [-1.53618144e-10 -8.86914769e-11 1.66240348e-09] [ 4.39122892e-26 1.77382954e-10 1.66240348e-09] [-3.64092681e-09 4.92688130e-09 -1.23234246e-09] [-2.44634096e-09 -5.61657576e-09 -1.23234246e-09] [ 6.08726777e-09 6.89694459e-10 -1.23234246e-09] [ 6.08726777e-09 -6.89694459e-10 1.23234246e-09] [-3.64092681e-09 -4.92688130e-09 1.23234246e-09] [-2.44634096e-09 5.61657576e-09 1.23234246e-09] [-3.64092681e-09 4.92688130e-09 -1.23234246e-09] [-2.44634096e-09 -5.61657576e-09 -1.23234246e-09] [ 6.08726777e-09 6.89694459e-10 -1.23234246e-09] [ 6.08726777e-09 -6.89694459e-10 1.23234246e-09] [-3.64092681e-09 -4.92688130e-09 1.23234246e-09] [-2.44634096e-09 5.61657576e-09 1.23234246e-09] [-3.64092681e-09 4.92688130e-09 -1.23234246e-09] [-2.44634096e-09 -5.61657576e-09 -1.23234246e-09] [ 6.08726777e-09 6.89694459e-10 -1.23234246e-09] [ 6.08726777e-09 -6.89694459e-10 1.23234246e-09] [-3.64092681e-09 -4.92688130e-09 1.23234246e-09] [-2.44634096e-09 5.61657576e-09 1.23234246e-09] [ 3.64092681e-09 -4.92688130e-09 1.23234246e-09] [ 2.44634096e-09 5.61657576e-09 1.23234246e-09] [-6.08726777e-09 -6.89694459e-10 1.23234246e-09] [-6.08726777e-09 6.89694459e-10 -1.23234246e-09] [ 3.64092681e-09 4.92688130e-09 -1.23234246e-09] [ 2.44634096e-09 -5.61657576e-09 -1.23234246e-09] [ 3.64092681e-09 -4.92688130e-09 1.23234246e-09] [ 2.44634096e-09 5.61657576e-09 1.23234246e-09] [-6.08726777e-09 -6.89694459e-10 1.23234246e-09] [-6.08726777e-09 6.89694459e-10 -1.23234246e-09] [ 3.64092681e-09 4.92688130e-09 -1.23234246e-09] [ 2.44634096e-09 -5.61657576e-09 -1.23234246e-09] [ 3.64092681e-09 -4.92688130e-09 1.23234246e-09] [ 2.44634096e-09 5.61657576e-09 1.23234246e-09] [-6.08726777e-09 -6.89694459e-10 1.23234246e-09] [-6.08726777e-09 6.89694459e-10 -1.23234246e-09] [ 3.64092681e-09 4.92688130e-09 -1.23234246e-09] [ 2.44634096e-09 -5.61657576e-09 -1.23234246e-09]] stress = [ 5.86801256e-11 5.86801256e-11 -2.71805358e-12 -3.23139083e-26 -1.35524332e-28 2.86064391e-26] energy per atom = -6.00488328298411 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0