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 16:55:54 -816.920610 3.9371 BFGS: 1 16:55:54 -821.033739 4.2441 BFGS: 2 16:55:54 -825.382933 1.6729 BFGS: 3 16:55:54 -828.102294 1.6731 BFGS: 4 16:55:54 -829.664222 1.5915 BFGS: 5 16:55:54 -830.029620 0.6978 BFGS: 6 16:55:55 -830.192021 0.3091 BFGS: 7 16:55:55 -830.248226 0.2116 BFGS: 8 16:55:55 -830.289028 0.2284 BFGS: 9 16:55:55 -830.305500 0.1987 BFGS: 10 16:55:55 -830.326119 0.1823 BFGS: 11 16:55:55 -830.349452 0.2106 BFGS: 12 16:55:55 -830.360954 0.1624 BFGS: 13 16:55:56 -830.365100 0.1647 BFGS: 14 16:55:56 -830.367011 0.1669 BFGS: 15 16:55:56 -830.369035 0.1685 BFGS: 16 16:55:56 -830.372757 0.1692 BFGS: 17 16:55:56 -830.377171 0.1670 BFGS: 18 16:55:56 -830.382166 0.1609 BFGS: 19 16:55:56 -830.388445 0.1521 BFGS: 20 16:55:57 -830.395293 0.1428 BFGS: 21 16:55:57 -830.402662 0.1341 BFGS: 22 16:55:57 -830.410372 0.1258 BFGS: 23 16:55:57 -830.418276 0.1181 BFGS: 24 16:55:57 -830.426291 0.1157 BFGS: 25 16:55:57 -830.434357 0.1174 BFGS: 26 16:55:58 -830.442430 0.1176 BFGS: 27 16:55:58 -830.450465 0.1169 BFGS: 28 16:55:59 -830.458421 0.1153 BFGS: 29 16:55:59 -830.466253 0.1129 BFGS: 30 16:56:00 -830.473915 0.1098 BFGS: 31 16:56:00 -830.481361 0.1061 BFGS: 32 16:56:01 -830.488545 0.1018 BFGS: 33 16:56:01 -830.495422 0.0969 BFGS: 34 16:56:02 -830.501946 0.0915 BFGS: 35 16:56:02 -830.508076 0.0856 BFGS: 36 16:56:02 -830.513770 0.0792 BFGS: 37 16:56:03 -830.518991 0.0724 BFGS: 38 16:56:03 -830.523701 0.0652 BFGS: 39 16:56:03 -830.527868 0.0576 BFGS: 40 16:56:04 -830.531457 0.0496 BFGS: 41 16:56:04 -830.534438 0.0412 BFGS: 42 16:56:04 -830.536780 0.0324 BFGS: 43 16:56:04 -830.538451 0.0231 BFGS: 44 16:56:04 -830.539413 0.0133 BFGS: 45 16:56:05 -830.539643 0.0091 BFGS: 46 16:56:05 -830.539663 0.0090 BFGS: 47 16:56:05 -830.539725 0.0081 BFGS: 48 16:56:05 -830.539731 0.0080 BFGS: 49 16:56:06 -830.539740 0.0080 BFGS: 50 16:56:06 -830.539749 0.0083 BFGS: 51 16:56:06 -830.539759 0.0089 BFGS: 52 16:56:07 -830.539767 0.0094 BFGS: 53 16:56:07 -830.539778 0.0099 BFGS: 54 16:56:08 -830.539803 0.0102 BFGS: 55 16:56:08 -830.539859 0.0102 BFGS: 56 16:56:08 -830.539973 0.0091 BFGS: 57 16:56:08 -830.540142 0.0060 BFGS: 58 16:56:09 -830.540278 0.0030 BFGS: 59 16:56:09 -830.540323 0.0015 BFGS: 60 16:56:09 -830.540328 0.0007 BFGS: 61 16:56:09 -830.540329 0.0004 BFGS: 62 16:56:10 -830.540329 0.0002 BFGS: 63 16:56:10 -830.540329 0.0000 BFGS: 64 16:56:11 -830.540329 0.0000 BFGS: 65 16:56:11 -830.540329 0.0000 BFGS: 66 16:56:11 -830.540329 0.0000 BFGS: 67 16:56:12 -830.540329 0.0000 BFGS: 68 16:56:12 -830.540329 0.0000 BFGS: 69 16:56:13 -830.540329 0.0000 BFGS: 70 16:56:13 -830.540329 0.0000 BFGS: 71 16:56:13 -830.540329 0.0000 BFGS: 72 16:56:14 -830.540329 0.0000 BFGS: 73 16:56:15 -830.540329 0.0000 Minimization converged after 73 steps. Maximum force component: 7.2852309302394455e-09 eV/Angstrom Maximum stress component: 1.1043944290691908e-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 = [[6.46137332e-36 5.87165029e-01 8.72722577e-02] [1.69279218e-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([[17.00041278860154, 0.0, 0.0], [0.0, 9.168232218492403, -1.2063745894908814e-33], [0.0, 2.2479414567032046e-31, 9.217628018623055]]) forces = [[ 0.00000000e+00 2.17305256e-09 -2.05493267e-09] [ 0.00000000e+00 -2.17305256e-09 -2.05493267e-09] [ 0.00000000e+00 2.17305256e-09 2.05493267e-09] [ 0.00000000e+00 -2.17305256e-09 2.05493267e-09] [ 0.00000000e+00 2.17305256e-09 -2.05493267e-09] [ 0.00000000e+00 -2.17305256e-09 -2.05493267e-09] [ 0.00000000e+00 2.17305256e-09 2.05493267e-09] [ 0.00000000e+00 -2.17305256e-09 2.05493267e-09] [-3.19396503e-09 6.40717065e-09 -8.43068509e-43] [ 3.19396503e-09 -6.40717065e-09 1.81785660e-30] [ 3.19396503e-09 6.40717065e-09 -8.43068509e-43] [-3.19396503e-09 -6.40717065e-09 8.43068509e-43] [-3.19396503e-09 6.40717065e-09 -8.43068509e-43] [ 3.19396503e-09 -6.40717065e-09 1.81785660e-30] [ 3.19396503e-09 6.40717065e-09 -8.43068509e-43] [-3.19396503e-09 -6.40717065e-09 8.43068509e-43] [ 4.84693714e-09 -3.58686514e-41 -1.47078513e-09] [-4.84693714e-09 -3.58686514e-41 -1.47078513e-09] [-4.84693714e-09 3.58686514e-41 1.47078513e-09] [ 4.84693714e-09 3.58686514e-41 1.47078513e-09] [ 4.84693714e-09 -3.58686514e-41 -1.47078513e-09] [-4.84693714e-09 -3.58686514e-41 -1.47078513e-09] [-4.84693714e-09 3.58686514e-41 1.47078513e-09] [ 4.84693714e-09 3.58686514e-41 1.47078513e-09] [-9.79717174e-10 -1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 -1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 -1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 -1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 1.53557052e-09 -2.47111604e-09] [ 9.79717174e-10 1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 -1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 -1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 -1.53557052e-09 -2.47111604e-09] [-9.79717174e-10 1.53557052e-09 2.47111604e-09] [ 9.79717174e-10 -1.53557052e-09 2.47111604e-09] [-5.81043613e-10 -5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 -5.97856854e-10 1.16170932e-09] [-5.81043613e-10 5.97856854e-10 1.16170932e-09] [-5.81043613e-10 -5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 -5.97856854e-10 1.16170932e-09] [-5.81043613e-10 5.97856854e-10 1.16170932e-09] [ 5.81043613e-10 5.97856854e-10 1.16170932e-09] [-5.81043613e-10 -5.97856854e-10 1.16170932e-09] [-5.81043613e-10 5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 -5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 5.97856854e-10 1.16170932e-09] [-5.81043613e-10 -5.97856854e-10 1.16170932e-09] [-5.81043613e-10 5.97856854e-10 -1.16170932e-09] [ 5.81043613e-10 -5.97856854e-10 -1.16170932e-09] [ 8.54292980e-10 3.44645845e-09 4.60752315e-10] [-8.54292980e-10 -3.44645845e-09 4.60752315e-10] [-8.54292980e-10 3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 -3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 3.44645845e-09 4.60752315e-10] [-8.54292980e-10 -3.44645845e-09 4.60752315e-10] [-8.54292980e-10 3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 -3.44645845e-09 -4.60752315e-10] [-8.54292980e-10 -3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 -3.44645845e-09 4.60752315e-10] [-8.54292980e-10 3.44645845e-09 4.60752315e-10] [-8.54292980e-10 -3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 3.44645845e-09 -4.60752315e-10] [ 8.54292980e-10 -3.44645845e-09 4.60752315e-10] [-8.54292980e-10 3.44645845e-09 4.60752315e-10] [ 5.72761501e-10 1.43105550e-09 6.90831500e-10] [-5.72761501e-10 -1.43105550e-09 6.90831500e-10] [-5.72761501e-10 1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 -1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 1.43105550e-09 6.90831500e-10] [-5.72761501e-10 -1.43105550e-09 6.90831500e-10] [-5.72761501e-10 1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 -1.43105550e-09 -6.90831500e-10] [-5.72761501e-10 -1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 -1.43105550e-09 6.90831500e-10] [-5.72761501e-10 1.43105550e-09 6.90831500e-10] [-5.72761501e-10 -1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 1.43105550e-09 -6.90831500e-10] [ 5.72761501e-10 -1.43105550e-09 6.90831500e-10] [-5.72761501e-10 1.43105550e-09 6.90831500e-10] [ 9.04225345e-10 -1.49623044e-09 7.28523093e-09] [-9.04225345e-10 1.49623044e-09 7.28523093e-09] [-9.04225345e-10 -1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 -1.49623044e-09 7.28523093e-09] [-9.04225345e-10 1.49623044e-09 7.28523093e-09] [-9.04225345e-10 -1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 1.49623044e-09 -7.28523093e-09] [-9.04225345e-10 1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 -1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 1.49623044e-09 7.28523093e-09] [-9.04225345e-10 -1.49623044e-09 7.28523093e-09] [-9.04225345e-10 1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 -1.49623044e-09 -7.28523093e-09] [ 9.04225345e-10 1.49623044e-09 7.28523093e-09] [-9.04225345e-10 -1.49623044e-09 7.28523093e-09] [-5.97005939e-09 -1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 -1.88881550e-10 6.42401833e-09] [-5.97005939e-09 1.88881550e-10 6.42401833e-09] [-5.97005939e-09 -1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 -1.88881550e-10 6.42401833e-09] [-5.97005939e-09 1.88881550e-10 6.42401833e-09] [ 5.97005939e-09 1.88881550e-10 6.42401833e-09] [-5.97005939e-09 -1.88881550e-10 6.42401833e-09] [-5.97005939e-09 1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 -1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 1.88881550e-10 6.42401833e-09] [-5.97005939e-09 -1.88881550e-10 6.42401833e-09] [-5.97005939e-09 1.88881550e-10 -6.42401833e-09] [ 5.97005939e-09 -1.88881550e-10 -6.42401833e-09]] stress = [-1.02848424e-10 6.29789483e-12 -1.10439443e-10 1.16682483e-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