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_2005SiII_SiC__MO_408791041969_004 ==== 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 17:04:20 -816.920610 3.937119 BFGS: 1 17:04:20 -821.033739 4.244067 BFGS: 2 17:04:21 -825.382933 1.672887 BFGS: 3 17:04:22 -828.102294 1.673107 BFGS: 4 17:04:23 -829.664222 1.591482 BFGS: 5 17:04:24 -830.029620 0.697845 BFGS: 6 17:04:25 -830.192021 0.309074 BFGS: 7 17:04:26 -830.248226 0.211628 BFGS: 8 17:04:27 -830.289028 0.228366 BFGS: 9 17:04:28 -830.305500 0.198676 BFGS: 10 17:04:29 -830.326119 0.182254 BFGS: 11 17:04:30 -830.349452 0.210620 BFGS: 12 17:04:31 -830.360954 0.162384 BFGS: 13 17:04:31 -830.365100 0.164662 BFGS: 14 17:04:31 -830.367011 0.166934 BFGS: 15 17:04:32 -830.369035 0.168530 BFGS: 16 17:04:33 -830.372757 0.169163 BFGS: 17 17:04:34 -830.377171 0.166999 BFGS: 18 17:04:35 -830.382166 0.160899 BFGS: 19 17:04:37 -830.388445 0.152140 BFGS: 20 17:04:38 -830.395293 0.142813 BFGS: 21 17:04:39 -830.402662 0.134061 BFGS: 22 17:04:39 -830.410372 0.125789 BFGS: 23 17:04:41 -830.418276 0.118136 BFGS: 24 17:04:41 -830.426291 0.115693 BFGS: 25 17:04:42 -830.434357 0.117427 BFGS: 26 17:04:43 -830.442430 0.117639 BFGS: 27 17:04:44 -830.450465 0.116938 BFGS: 28 17:04:45 -830.458421 0.115298 BFGS: 29 17:04:45 -830.466253 0.112919 BFGS: 30 17:04:46 -830.473915 0.109819 BFGS: 31 17:04:47 -830.481361 0.106087 BFGS: 32 17:04:48 -830.488545 0.101752 BFGS: 33 17:04:49 -830.495422 0.096866 BFGS: 34 17:04:49 -830.501946 0.091459 BFGS: 35 17:04:50 -830.508076 0.085568 BFGS: 36 17:04:51 -830.513770 0.079219 BFGS: 37 17:04:51 -830.518991 0.072435 BFGS: 38 17:04:52 -830.523701 0.065236 BFGS: 39 17:04:53 -830.527868 0.057634 BFGS: 40 17:04:53 -830.531457 0.049635 BFGS: 41 17:04:54 -830.534438 0.041235 BFGS: 42 17:04:55 -830.536780 0.032415 BFGS: 43 17:04:55 -830.538451 0.023136 BFGS: 44 17:04:56 -830.539413 0.013336 BFGS: 45 17:04:57 -830.539643 0.009117 BFGS: 46 17:04:58 -830.539663 0.009030 BFGS: 47 17:04:59 -830.539725 0.008086 BFGS: 48 17:05:00 -830.539731 0.007958 BFGS: 49 17:05:00 -830.539740 0.008002 BFGS: 50 17:05:01 -830.539749 0.008334 BFGS: 51 17:05:02 -830.539759 0.008945 BFGS: 52 17:05:03 -830.539767 0.009439 BFGS: 53 17:05:04 -830.539778 0.009865 BFGS: 54 17:05:05 -830.539803 0.010216 BFGS: 55 17:05:06 -830.539859 0.010224 BFGS: 56 17:05:06 -830.539973 0.009124 BFGS: 57 17:05:08 -830.540142 0.005995 BFGS: 58 17:05:08 -830.540278 0.002975 BFGS: 59 17:05:09 -830.540323 0.001544 BFGS: 60 17:05:10 -830.540328 0.000718 BFGS: 61 17:05:11 -830.540329 0.000423 BFGS: 62 17:05:12 -830.540329 0.000198 BFGS: 63 17:05:13 -830.540329 0.000040 BFGS: 64 17:05:13 -830.540329 0.000026 BFGS: 65 17:05:14 -830.540329 0.000011 BFGS: 66 17:05:15 -830.540329 0.000005 BFGS: 67 17:05:15 -830.540329 0.000002 BFGS: 68 17:05:16 -830.540329 0.000001 BFGS: 69 17:05:17 -830.540329 0.000000 BFGS: 70 17:05:18 -830.540329 0.000000 BFGS: 71 17:05:18 -830.540329 0.000000 BFGS: 72 17:05:19 -830.540329 0.000000 BFGS: 73 17:05:20 -830.540329 0.000000 Minimization converged after 73 steps. Maximum force component: 7.285240868903921e-09 eV/Angstrom Maximum stress component: 1.1043865159821993e-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 = [[1.10060137e-35 5.87165029e-01 8.72722577e-02] [9.21588719e-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] [3.41553241e-01 4.19037452e-01 7.60278068e-01] [6.58446759e-01 5.80962548e-01 7.60278068e-01] [6.58446759e-01 4.19037452e-01 2.39721932e-01] [3.41553241e-01 5.80962548e-01 2.39721932e-01] [8.41553241e-01 9.19037452e-01 2.60278068e-01] [1.58446759e-01 8.09625484e-02 2.60278068e-01] [1.58446759e-01 9.19037452e-01 7.39721932e-01] [8.41553241e-01 8.09625484e-02 7.39721932e-01] [6.58446759e-01 5.80962548e-01 2.39721932e-01] [3.41553241e-01 4.19037452e-01 2.39721932e-01] [3.41553241e-01 5.80962548e-01 7.60278068e-01] [6.58446759e-01 4.19037452e-01 7.60278068e-01] [1.58446759e-01 8.09625484e-02 7.39721932e-01] [8.41553241e-01 9.19037452e-01 7.39721932e-01] [8.41553241e-01 8.09625484e-02 2.60278068e-01] [1.58446759e-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] [8.84525084e-02 1.30825849e-01 3.43927593e-01] [8.84525084e-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] [8.84525084e-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] [8.84525084e-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] [4.35776806e-02 2.58291486e-01 2.92684300e-01] [4.35776806e-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] [4.35776806e-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] [4.35776806e-02 7.41708514e-01 2.92684300e-01] [3.60175298e-01 2.06586993e-01 5.81169654e-01] [6.39824702e-01 7.93413007e-01 5.81169654e-01] [6.39824702e-01 2.06586993e-01 4.18830346e-01] [3.60175298e-01 7.93413007e-01 4.18830346e-01] [8.60175298e-01 7.06586993e-01 8.11696537e-02] [1.39824702e-01 2.93413007e-01 8.11696537e-02] [1.39824702e-01 7.06586993e-01 9.18830346e-01] [8.60175298e-01 2.93413007e-01 9.18830346e-01] [6.39824702e-01 7.93413007e-01 4.18830346e-01] [3.60175298e-01 2.06586993e-01 4.18830346e-01] [3.60175298e-01 7.93413007e-01 5.81169654e-01] [6.39824702e-01 2.06586993e-01 5.81169654e-01] [1.39824702e-01 2.93413007e-01 9.18830346e-01] [8.60175298e-01 7.06586993e-01 9.18830346e-01] [8.60175298e-01 2.93413007e-01 8.11696537e-02] [1.39824702e-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] [7.05325597e-02 3.43226399e-01 1.63590217e-01] [7.05325597e-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] [7.05325597e-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] [7.05325597e-02 6.56773601e-01 1.63590217e-01]] cellpar = Cell([[17.000412788602418, 0.0, 0.0], [0.0, 9.1682322184924, -1.2027452996168834e-33], [0.0, 2.2479164454563236e-31, 9.217628018623055]]) forces = [[ 0.00000000e+00 2.17304944e-09 -2.05491946e-09] [ 0.00000000e+00 -2.17304944e-09 -2.05491946e-09] [-1.57159699e-31 2.17304944e-09 2.05491946e-09] [-2.09546266e-31 -2.17304944e-09 2.05491946e-09] [ 0.00000000e+00 2.17304944e-09 -2.05491946e-09] [ 0.00000000e+00 -2.17304944e-09 -2.05491946e-09] [ 0.00000000e+00 2.17304944e-09 2.05491946e-09] [ 0.00000000e+00 -2.17304944e-09 2.05491946e-09] [-3.19402413e-09 6.40726155e-09 -8.40544124e-43] [ 3.19402413e-09 -6.40726155e-09 -9.08928298e-31] [ 3.19402413e-09 6.40726155e-09 9.08928298e-31] [-3.19402413e-09 -6.40726155e-09 8.40544124e-43] [-3.19402413e-09 6.40726155e-09 -8.40544124e-43] [ 3.19402413e-09 -6.40726155e-09 -9.08928298e-31] [ 3.19402413e-09 6.40726155e-09 9.08928298e-31] [-3.19402413e-09 -6.40726155e-09 8.40544124e-43] [ 4.84704701e-09 -3.58665878e-41 -1.47071687e-09] [-4.84704701e-09 -5.65035935e-32 -1.47071687e-09] [-4.84704701e-09 -3.95525154e-31 1.47071687e-09] [ 4.84704701e-09 -9.04057496e-31 1.47071687e-09] [ 4.84704701e-09 -2.26014374e-31 -1.47071687e-09] [-4.84704701e-09 -3.58665878e-41 -1.47071687e-09] [-4.84704701e-09 -4.52028748e-31 1.47071687e-09] [ 4.84704701e-09 -9.04057496e-31 1.47071687e-09] [-9.79756005e-10 -1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 -1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 -1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 -1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 1.53552524e-09 -2.47108880e-09] [ 9.79756005e-10 1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 -1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 -1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 -1.53552524e-09 -2.47108880e-09] [-9.79756005e-10 1.53552524e-09 2.47108880e-09] [ 9.79756005e-10 -1.53552524e-09 2.47108880e-09] [-5.81060471e-10 -5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 -5.97859192e-10 1.16170476e-09] [-5.81060471e-10 5.97859192e-10 1.16170476e-09] [-5.81060471e-10 -5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 -5.97859192e-10 1.16170476e-09] [-5.81060471e-10 5.97859192e-10 1.16170476e-09] [ 5.81060471e-10 5.97859192e-10 1.16170476e-09] [-5.81060471e-10 -5.97859192e-10 1.16170476e-09] [-5.81060471e-10 5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 -5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 5.97859192e-10 1.16170476e-09] [-5.81060471e-10 -5.97859192e-10 1.16170476e-09] [-5.81060471e-10 5.97859192e-10 -1.16170476e-09] [ 5.81060471e-10 -5.97859192e-10 -1.16170476e-09] [ 8.54346613e-10 3.44641449e-09 4.60738701e-10] [-8.54346613e-10 -3.44641449e-09 4.60738701e-10] [-8.54346613e-10 3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 -3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 3.44641449e-09 4.60738701e-10] [-8.54346613e-10 -3.44641449e-09 4.60738701e-10] [-8.54346613e-10 3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 -3.44641449e-09 -4.60738701e-10] [-8.54346613e-10 -3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 -3.44641449e-09 4.60738701e-10] [-8.54346613e-10 3.44641449e-09 4.60738701e-10] [-8.54346613e-10 -3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 3.44641449e-09 -4.60738701e-10] [ 8.54346613e-10 -3.44641449e-09 4.60738701e-10] [-8.54346613e-10 3.44641449e-09 4.60738701e-10] [ 5.72751662e-10 1.43101836e-09 6.90766459e-10] [-5.72751662e-10 -1.43101836e-09 6.90766459e-10] [-5.72751662e-10 1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 -1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 1.43101836e-09 6.90766459e-10] [-5.72751662e-10 -1.43101836e-09 6.90766459e-10] [-5.72751662e-10 1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 -1.43101836e-09 -6.90766459e-10] [-5.72751662e-10 -1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 -1.43101836e-09 6.90766459e-10] [-5.72751662e-10 1.43101836e-09 6.90766459e-10] [-5.72751662e-10 -1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 1.43101836e-09 -6.90766459e-10] [ 5.72751662e-10 -1.43101836e-09 6.90766459e-10] [-5.72751662e-10 1.43101836e-09 6.90766459e-10] [ 9.04212847e-10 -1.49622774e-09 7.28524087e-09] [-9.04212847e-10 1.49622774e-09 7.28524087e-09] [-9.04212847e-10 -1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 -1.49622774e-09 7.28524087e-09] [-9.04212847e-10 1.49622774e-09 7.28524087e-09] [-9.04212847e-10 -1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 1.49622774e-09 -7.28524087e-09] [-9.04212847e-10 1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 -1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 1.49622774e-09 7.28524087e-09] [-9.04212847e-10 -1.49622774e-09 7.28524087e-09] [-9.04212847e-10 1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 -1.49622774e-09 -7.28524087e-09] [ 9.04212847e-10 1.49622774e-09 7.28524087e-09] [-9.04212847e-10 -1.49622774e-09 7.28524087e-09] [-5.97009187e-09 -1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 -1.88881122e-10 6.42397007e-09] [-5.97009187e-09 1.88881122e-10 6.42397007e-09] [-5.97009187e-09 -1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 -1.88881122e-10 6.42397007e-09] [-5.97009187e-09 1.88881122e-10 6.42397007e-09] [ 5.97009187e-09 1.88881122e-10 6.42397007e-09] [-5.97009187e-09 -1.88881122e-10 6.42397007e-09] [-5.97009187e-09 1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 -1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 1.88881122e-10 6.42397007e-09] [-5.97009187e-09 -1.88881122e-10 6.42397007e-09] [-5.97009187e-09 1.88881122e-10 -6.42397007e-09] [ 5.97009187e-09 -1.88881122e-10 -6.42397007e-09]] stress = [-1.02849507e-10 6.29710105e-12 -1.10438652e-10 -1.16682484e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.92116940736568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0