element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 17:04:19 -816.920620 3.937119 BFGS: 1 17:04:20 -821.033748 4.244067 BFGS: 2 17:04:20 -825.382942 1.672887 BFGS: 3 17:04:20 -828.102303 1.673107 BFGS: 4 17:04:21 -829.664231 1.591482 BFGS: 5 17:04:21 -830.029629 0.697845 BFGS: 6 17:04:22 -830.192030 0.309074 BFGS: 7 17:04:22 -830.248236 0.211628 BFGS: 8 17:04:23 -830.289037 0.228366 BFGS: 9 17:04:24 -830.305509 0.198676 BFGS: 10 17:04:24 -830.326128 0.182254 BFGS: 11 17:04:25 -830.349461 0.210620 BFGS: 12 17:04:26 -830.360963 0.162384 BFGS: 13 17:04:26 -830.365109 0.164662 BFGS: 14 17:04:27 -830.367021 0.166933 BFGS: 15 17:04:28 -830.369044 0.168530 BFGS: 16 17:04:29 -830.372766 0.169163 BFGS: 17 17:04:30 -830.377180 0.166999 BFGS: 18 17:04:31 -830.382176 0.160899 BFGS: 19 17:04:31 -830.388455 0.152140 BFGS: 20 17:04:32 -830.395302 0.142813 BFGS: 21 17:04:33 -830.402672 0.134061 BFGS: 22 17:04:33 -830.410381 0.125789 BFGS: 23 17:04:34 -830.418286 0.118136 BFGS: 24 17:04:34 -830.426300 0.115693 BFGS: 25 17:04:35 -830.434366 0.117427 BFGS: 26 17:04:35 -830.442439 0.117639 BFGS: 27 17:04:36 -830.450474 0.116938 BFGS: 28 17:04:36 -830.458430 0.115298 BFGS: 29 17:04:37 -830.466262 0.112919 BFGS: 30 17:04:37 -830.473924 0.109819 BFGS: 31 17:04:38 -830.481370 0.106087 BFGS: 32 17:04:38 -830.488555 0.101752 BFGS: 33 17:04:39 -830.495431 0.096866 BFGS: 34 17:04:40 -830.501956 0.091459 BFGS: 35 17:04:40 -830.508085 0.085568 BFGS: 36 17:04:41 -830.513780 0.079219 BFGS: 37 17:04:41 -830.519000 0.072435 BFGS: 38 17:04:42 -830.523711 0.065236 BFGS: 39 17:04:42 -830.527877 0.057634 BFGS: 40 17:04:43 -830.531466 0.049635 BFGS: 41 17:04:43 -830.534447 0.041235 BFGS: 42 17:04:44 -830.536789 0.032415 BFGS: 43 17:04:45 -830.538460 0.023136 BFGS: 44 17:04:45 -830.539422 0.013336 BFGS: 45 17:04:47 -830.539652 0.009117 BFGS: 46 17:04:48 -830.539672 0.009030 BFGS: 47 17:04:48 -830.539734 0.008086 BFGS: 48 17:04:49 -830.539740 0.007958 BFGS: 49 17:04:50 -830.539749 0.008002 BFGS: 50 17:04:51 -830.539758 0.008334 BFGS: 51 17:04:51 -830.539768 0.008945 BFGS: 52 17:04:52 -830.539776 0.009439 BFGS: 53 17:04:52 -830.539787 0.009865 BFGS: 54 17:04:53 -830.539812 0.010216 BFGS: 55 17:04:54 -830.539868 0.010224 BFGS: 56 17:04:54 -830.539982 0.009124 BFGS: 57 17:04:55 -830.540151 0.005995 BFGS: 58 17:04:55 -830.540288 0.002975 BFGS: 59 17:04:56 -830.540332 0.001544 BFGS: 60 17:04:57 -830.540338 0.000718 BFGS: 61 17:04:58 -830.540338 0.000423 BFGS: 62 17:04:58 -830.540338 0.000198 BFGS: 63 17:05:00 -830.540338 0.000040 BFGS: 64 17:05:00 -830.540338 0.000026 BFGS: 65 17:05:01 -830.540338 0.000011 BFGS: 66 17:05:02 -830.540338 0.000005 BFGS: 67 17:05:02 -830.540338 0.000002 BFGS: 68 17:05:03 -830.540338 0.000001 BFGS: 69 17:05:04 -830.540338 0.000000 BFGS: 70 17:05:05 -830.540338 0.000000 BFGS: 71 17:05:06 -830.540338 0.000000 BFGS: 72 17:05:06 -830.540338 0.000000 BFGS: 73 17:05:07 -830.540338 0.000000 Minimization converged after 73 steps. Maximum force component: 7.28523390138708e-09 eV/Angstrom Maximum stress component: 1.1043542233283751e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.58183736e-35 5.87165029e-01 8.72722577e-02] [7.04709007e-36 4.12834971e-01 8.72722577e-02] [0.00000000e+00 5.87165029e-01 9.12727742e-01] [0.00000000e+00 4.12834971e-01 9.12727742e-01] [5.00000000e-01 8.71650287e-02 5.87272258e-01] [5.00000000e-01 9.12834971e-01 5.87272258e-01] [5.00000000e-01 8.71650287e-02 4.12727742e-01] [5.00000000e-01 9.12834971e-01 4.12727742e-01] [7.87646382e-01 9.19455784e-01 1.94349764e-16] [2.12353618e-01 8.05442158e-02 1.94349764e-16] [2.12353618e-01 9.19455784e-01 1.94349764e-16] [7.87646382e-01 8.05442158e-02 1.94349764e-16] [2.87646382e-01 4.19455784e-01 5.00000000e-01] [7.12353618e-01 5.80544216e-01 5.00000000e-01] [7.12353618e-01 4.19455784e-01 5.00000000e-01] [2.87646382e-01 5.80544216e-01 5.00000000e-01] [9.52779979e-01 0.00000000e+00 4.13309131e-01] [4.72200207e-02 0.00000000e+00 4.13309131e-01] [4.72200207e-02 0.00000000e+00 5.86690869e-01] [9.52779979e-01 0.00000000e+00 5.86690869e-01] [4.52779979e-01 5.00000000e-01 9.13309131e-01] [5.47220021e-01 5.00000000e-01 9.13309131e-01] [5.47220021e-01 5.00000000e-01 8.66908690e-02] [4.52779979e-01 5.00000000e-01 8.66908690e-02] [3.41553242e-01 4.19037452e-01 7.60278068e-01] [6.58446758e-01 5.80962548e-01 7.60278068e-01] [6.58446758e-01 4.19037452e-01 2.39721932e-01] [3.41553242e-01 5.80962548e-01 2.39721932e-01] [8.41553242e-01 9.19037452e-01 2.60278068e-01] [1.58446758e-01 8.09625484e-02 2.60278068e-01] [1.58446758e-01 9.19037452e-01 7.39721932e-01] [8.41553242e-01 8.09625484e-02 7.39721932e-01] [6.58446758e-01 5.80962548e-01 2.39721932e-01] [3.41553242e-01 4.19037452e-01 2.39721932e-01] [3.41553242e-01 5.80962548e-01 7.60278068e-01] [6.58446758e-01 4.19037452e-01 7.60278068e-01] [1.58446758e-01 8.09625484e-02 7.39721932e-01] [8.41553242e-01 9.19037452e-01 7.39721932e-01] [8.41553242e-01 8.09625484e-02 2.60278068e-01] [1.58446758e-01 9.19037452e-01 2.60278068e-01] [4.11547492e-01 3.69174151e-01 8.43927593e-01] [5.88452508e-01 6.30825849e-01 8.43927593e-01] [5.88452508e-01 3.69174151e-01 1.56072407e-01] [4.11547492e-01 6.30825849e-01 1.56072407e-01] [9.11547492e-01 8.69174151e-01 3.43927593e-01] [8.84525083e-02 1.30825849e-01 3.43927593e-01] [8.84525083e-02 8.69174151e-01 6.56072407e-01] [9.11547492e-01 1.30825849e-01 6.56072407e-01] [5.88452508e-01 6.30825849e-01 1.56072407e-01] [4.11547492e-01 3.69174151e-01 1.56072407e-01] [4.11547492e-01 6.30825849e-01 8.43927593e-01] [5.88452508e-01 3.69174151e-01 8.43927593e-01] [8.84525083e-02 1.30825849e-01 6.56072407e-01] [9.11547492e-01 8.69174151e-01 6.56072407e-01] [9.11547492e-01 1.30825849e-01 3.43927593e-01] [8.84525083e-02 8.69174151e-01 3.43927593e-01] [3.15309908e-01 3.38016466e-01 6.31144756e-01] [6.84690092e-01 6.61983534e-01 6.31144756e-01] [6.84690092e-01 3.38016466e-01 3.68855244e-01] [3.15309908e-01 6.61983534e-01 3.68855244e-01] [8.15309908e-01 8.38016466e-01 1.31144756e-01] [1.84690092e-01 1.61983534e-01 1.31144756e-01] [1.84690092e-01 8.38016466e-01 8.68855244e-01] [8.15309908e-01 1.61983534e-01 8.68855244e-01] [6.84690092e-01 6.61983534e-01 3.68855244e-01] [3.15309908e-01 3.38016466e-01 3.68855244e-01] [3.15309908e-01 6.61983534e-01 6.31144756e-01] [6.84690092e-01 3.38016466e-01 6.31144756e-01] [1.84690092e-01 1.61983534e-01 8.68855244e-01] [8.15309908e-01 8.38016466e-01 8.68855244e-01] [8.15309908e-01 1.61983534e-01 1.31144756e-01] [1.84690092e-01 8.38016466e-01 1.31144756e-01] [4.56422319e-01 2.41708514e-01 7.92684300e-01] [5.43577681e-01 7.58291486e-01 7.92684300e-01] [5.43577681e-01 2.41708514e-01 2.07315700e-01] [4.56422319e-01 7.58291486e-01 2.07315700e-01] [9.56422319e-01 7.41708514e-01 2.92684300e-01] [4.35776805e-02 2.58291486e-01 2.92684300e-01] [4.35776805e-02 7.41708514e-01 7.07315700e-01] [9.56422319e-01 2.58291486e-01 7.07315700e-01] [5.43577681e-01 7.58291486e-01 2.07315700e-01] [4.56422319e-01 2.41708514e-01 2.07315700e-01] [4.56422319e-01 7.58291486e-01 7.92684300e-01] [5.43577681e-01 2.41708514e-01 7.92684300e-01] [4.35776805e-02 2.58291486e-01 7.07315700e-01] [9.56422319e-01 7.41708514e-01 7.07315700e-01] [9.56422319e-01 2.58291486e-01 2.92684300e-01] [4.35776805e-02 7.41708514e-01 2.92684300e-01] [3.60175299e-01 2.06586993e-01 5.81169654e-01] [6.39824701e-01 7.93413007e-01 5.81169654e-01] [6.39824701e-01 2.06586993e-01 4.18830346e-01] [3.60175299e-01 7.93413007e-01 4.18830346e-01] [8.60175299e-01 7.06586993e-01 8.11696537e-02] [1.39824701e-01 2.93413007e-01 8.11696537e-02] [1.39824701e-01 7.06586993e-01 9.18830346e-01] [8.60175299e-01 2.93413007e-01 9.18830346e-01] [6.39824701e-01 7.93413007e-01 4.18830346e-01] [3.60175299e-01 2.06586993e-01 4.18830346e-01] [3.60175299e-01 7.93413007e-01 5.81169654e-01] [6.39824701e-01 2.06586993e-01 5.81169654e-01] [1.39824701e-01 2.93413007e-01 9.18830346e-01] [8.60175299e-01 7.06586993e-01 9.18830346e-01] [8.60175299e-01 2.93413007e-01 8.11696537e-02] [1.39824701e-01 7.06586993e-01 8.11696537e-02] [4.29467440e-01 1.56773601e-01 6.63590217e-01] [5.70532560e-01 8.43226399e-01 6.63590217e-01] [5.70532560e-01 1.56773601e-01 3.36409783e-01] [4.29467440e-01 8.43226399e-01 3.36409783e-01] [9.29467440e-01 6.56773601e-01 1.63590217e-01] [7.05325596e-02 3.43226399e-01 1.63590217e-01] [7.05325596e-02 6.56773601e-01 8.36409783e-01] [9.29467440e-01 3.43226399e-01 8.36409783e-01] [5.70532560e-01 8.43226399e-01 3.36409783e-01] [4.29467440e-01 1.56773601e-01 3.36409783e-01] [4.29467440e-01 8.43226399e-01 6.63590217e-01] [5.70532560e-01 1.56773601e-01 6.63590217e-01] [7.05325596e-02 3.43226399e-01 8.36409783e-01] [9.29467440e-01 6.56773601e-01 8.36409783e-01] [9.29467440e-01 3.43226399e-01 1.63590217e-01] [7.05325596e-02 6.56773601e-01 1.63590217e-01]] cellpar = Cell([[17.000412787914282, 0.0, 0.0], [0.0, 9.168232207767495, -1.20682213443046e-33], [0.0, 2.247943498364739e-31, 9.217628007808662]]) forces = [[ 0.00000000e+00 2.17305562e-09 -2.05490536e-09] [ 0.00000000e+00 -2.17305562e-09 -2.05490536e-09] [ 0.00000000e+00 2.17305562e-09 2.05490536e-09] [ 0.00000000e+00 -2.17305562e-09 2.05490536e-09] [ 0.00000000e+00 2.17305562e-09 -2.05490536e-09] [ 0.00000000e+00 -2.17305562e-09 -2.05490536e-09] [ 0.00000000e+00 2.17305562e-09 2.05490536e-09] [ 0.00000000e+00 -2.17305562e-09 2.05490536e-09] [-3.19397706e-09 6.40734450e-09 -8.43404158e-43] [ 3.19397706e-09 -6.40734450e-09 8.43404158e-43] [ 3.19397706e-09 6.40734450e-09 -9.08928297e-31] [-3.19397706e-09 -6.40734450e-09 8.43404158e-43] [-3.19397706e-09 6.40734450e-09 -8.43404158e-43] [ 3.19397706e-09 -6.40734450e-09 8.43404158e-43] [ 3.19397706e-09 6.40734450e-09 -1.81785659e-30] [-3.19397706e-09 -6.40734450e-09 8.43404158e-43] [ 4.84697765e-09 -3.58646185e-41 -1.47061842e-09] [-4.84697765e-09 -2.26014374e-31 -1.47061842e-09] [-4.84697765e-09 3.58646185e-41 1.47061842e-09] [ 4.84697765e-09 3.58646185e-41 1.47061842e-09] [ 4.84697765e-09 -3.58646185e-41 -1.47061842e-09] [-4.84697765e-09 -3.58646185e-41 -1.47061842e-09] [-4.84697765e-09 3.58646185e-41 1.47061842e-09] [ 4.84697765e-09 3.58646185e-41 1.47061842e-09] [-9.79818475e-10 -1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 -1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 -1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 -1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 1.53571319e-09 -2.47092543e-09] [ 9.79818475e-10 1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 -1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 -1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 -1.53571319e-09 -2.47092543e-09] [-9.79818475e-10 1.53571319e-09 2.47092543e-09] [ 9.79818475e-10 -1.53571319e-09 2.47092543e-09] [-5.81134123e-10 -5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 -5.97829877e-10 1.16170609e-09] [-5.81134123e-10 5.97829877e-10 1.16170609e-09] [-5.81134123e-10 -5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 -5.97829877e-10 1.16170609e-09] [-5.81134123e-10 5.97829877e-10 1.16170609e-09] [ 5.81134123e-10 5.97829877e-10 1.16170609e-09] [-5.81134123e-10 -5.97829877e-10 1.16170609e-09] [-5.81134123e-10 5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 -5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 5.97829877e-10 1.16170609e-09] [-5.81134123e-10 -5.97829877e-10 1.16170609e-09] [-5.81134123e-10 5.97829877e-10 -1.16170609e-09] [ 5.81134123e-10 -5.97829877e-10 -1.16170609e-09] [ 8.54414326e-10 3.44659243e-09 4.60800927e-10] [-8.54414326e-10 -3.44659243e-09 4.60800927e-10] [-8.54414326e-10 3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 -3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 3.44659243e-09 4.60800927e-10] [-8.54414326e-10 -3.44659243e-09 4.60800927e-10] [-8.54414326e-10 3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 -3.44659243e-09 -4.60800927e-10] [-8.54414326e-10 -3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 -3.44659243e-09 4.60800927e-10] [-8.54414326e-10 3.44659243e-09 4.60800927e-10] [-8.54414326e-10 -3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 3.44659243e-09 -4.60800927e-10] [ 8.54414326e-10 -3.44659243e-09 4.60800927e-10] [-8.54414326e-10 3.44659243e-09 4.60800927e-10] [ 5.72741269e-10 1.43097953e-09 6.90783232e-10] [-5.72741269e-10 -1.43097953e-09 6.90783232e-10] [-5.72741269e-10 1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 -1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 1.43097953e-09 6.90783232e-10] [-5.72741269e-10 -1.43097953e-09 6.90783232e-10] [-5.72741269e-10 1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 -1.43097953e-09 -6.90783232e-10] [-5.72741269e-10 -1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 -1.43097953e-09 6.90783232e-10] [-5.72741269e-10 1.43097953e-09 6.90783232e-10] [-5.72741269e-10 -1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 1.43097953e-09 -6.90783232e-10] [ 5.72741269e-10 -1.43097953e-09 6.90783232e-10] [-5.72741269e-10 1.43097953e-09 6.90783232e-10] [ 9.04174315e-10 -1.49622262e-09 7.28523390e-09] [-9.04174315e-10 1.49622262e-09 7.28523390e-09] [-9.04174315e-10 -1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 -1.49622262e-09 7.28523390e-09] [-9.04174315e-10 1.49622262e-09 7.28523390e-09] [-9.04174315e-10 -1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 1.49622262e-09 -7.28523390e-09] [-9.04174315e-10 1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 -1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 1.49622262e-09 7.28523390e-09] [-9.04174315e-10 -1.49622262e-09 7.28523390e-09] [-9.04174315e-10 1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 -1.49622262e-09 -7.28523390e-09] [ 9.04174315e-10 1.49622262e-09 7.28523390e-09] [-9.04174315e-10 -1.49622262e-09 7.28523390e-09] [-5.97020770e-09 -1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 -1.88858158e-10 6.42398755e-09] [-5.97020770e-09 1.88858158e-10 6.42398755e-09] [-5.97020770e-09 -1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 -1.88858158e-10 6.42398755e-09] [-5.97020770e-09 1.88858158e-10 6.42398755e-09] [ 5.97020770e-09 1.88858158e-10 6.42398755e-09] [-5.97020770e-09 -1.88858158e-10 6.42398755e-09] [-5.97020770e-09 1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 -1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 1.88858158e-10 6.42398755e-09] [-5.97020770e-09 -1.88858158e-10 6.42398755e-09] [-5.97020770e-09 1.88858158e-10 -6.42398755e-09] [ 5.97020770e-09 -1.88858158e-10 -6.42398755e-09]] stress = [-1.02852284e-10 6.29869605e-12 -1.10435422e-10 2.33364967e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.921169483535016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0