element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 17:19:23 -838.515102 22.719505 BFGS: 1 17:19:24 -907.194671 14.397961 BFGS: 2 17:19:24 -894.742614 11.580116 BFGS: 3 17:19:24 -907.717203 4.017037 BFGS: 4 17:19:25 -910.828275 4.356544 BFGS: 5 17:19:27 -916.224163 4.627595 BFGS: 6 17:19:28 -915.960956 4.151118 BFGS: 7 17:19:28 -917.127454 1.745336 BFGS: 8 17:19:29 -917.415407 3.254061 BFGS: 9 17:19:30 -917.701622 0.675025 BFGS: 10 17:19:31 -917.909033 0.202198 BFGS: 11 17:19:31 -918.036475 0.254179 BFGS: 12 17:19:32 -918.062654 0.139641 BFGS: 13 17:19:32 -918.071863 0.125951 BFGS: 14 17:19:33 -918.071496 0.129318 BFGS: 15 17:19:33 -918.070977 0.133249 BFGS: 16 17:19:34 -918.072939 0.138103 BFGS: 17 17:19:35 -918.079691 0.140022 BFGS: 18 17:19:36 -918.090916 0.136659 BFGS: 19 17:19:36 -918.103100 0.129745 BFGS: 20 17:19:38 -918.116692 0.120760 BFGS: 21 17:19:40 -918.133902 0.139581 BFGS: 22 17:19:41 -918.153522 0.215931 BFGS: 23 17:19:42 -918.167745 0.222692 BFGS: 24 17:19:45 -918.178293 0.167103 BFGS: 25 17:19:48 -918.187599 0.091765 BFGS: 26 17:19:51 -918.198621 0.086064 BFGS: 27 17:19:54 -918.212158 0.081872 BFGS: 28 17:19:57 -918.227577 0.107596 BFGS: 29 17:19:58 -918.243927 0.116629 BFGS: 30 17:20:00 -918.260296 0.112011 BFGS: 31 17:20:01 -918.275957 0.097921 BFGS: 32 17:20:02 -918.290438 0.078409 BFGS: 33 17:20:03 -918.303536 0.057294 BFGS: 34 17:20:03 -918.309561 0.043839 BFGS: 35 17:20:04 -918.312055 0.025761 BFGS: 36 17:20:06 -918.310609 0.015226 BFGS: 37 17:20:10 -918.309428 0.013186 BFGS: 38 17:20:14 -918.309049 0.013351 BFGS: 39 17:20:15 -918.309336 0.013228 BFGS: 40 17:20:16 -918.310424 0.010183 BFGS: 41 17:20:17 -918.311469 0.004851 BFGS: 42 17:20:19 -918.311788 0.001503 BFGS: 43 17:20:20 -918.311787 0.000381 BFGS: 44 17:20:21 -918.311760 0.000075 BFGS: 45 17:20:22 -918.311751 0.000008 BFGS: 46 17:20:24 -918.311751 0.000001 BFGS: 47 17:20:26 -918.311751 0.000000 BFGS: 48 17:20:27 -918.311751 0.000000 BFGS: 49 17:20:28 -918.311751 0.000000 BFGS: 50 17:20:28 -918.311751 0.000000 Minimization converged after 50 steps. Maximum force component: 5.666252896156681e-09 eV/Angstrom Maximum stress component: 2.1999233362824272e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.98248607e-04 0.00000000e+00 2.50000000e-01] [4.99301751e-01 6.48439847e-34 7.50000000e-01] [9.99301751e-01 5.00000000e-01 2.50000000e-01] [5.00698249e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 6.98248607e-04 0.00000000e+00] [7.50000000e-01 4.99301751e-01 5.54230954e-34] [2.50000000e-01 9.99301751e-01 5.00000000e-01] [7.50000000e-01 5.00698249e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 6.98248607e-04] [9.07199202e-34 7.50000000e-01 4.99301751e-01] [5.00000000e-01 2.50000000e-01 9.99301751e-01] [5.00000000e-01 7.50000000e-01 5.00698249e-01] [9.99301751e-01 7.13368003e-34 7.50000000e-01] [5.00698249e-01 0.00000000e+00 2.50000000e-01] [6.98248607e-04 5.00000000e-01 7.50000000e-01] [4.99301751e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 9.99301751e-01 1.28821839e-33] [2.50000000e-01 5.00698249e-01 0.00000000e+00] [7.50000000e-01 6.98248607e-04 5.00000000e-01] [2.50000000e-01 4.99301751e-01 5.00000000e-01] [9.85434967e-34 7.50000000e-01 9.99301751e-01] [7.34772597e-17 2.50000000e-01 5.00698249e-01] [5.00000000e-01 7.50000000e-01 6.98248607e-04] [5.00000000e-01 2.50000000e-01 4.99301751e-01] [7.22180524e-01 6.03602450e-35 2.50000000e-01] [7.77819476e-01 0.00000000e+00 7.50000000e-01] [2.77819476e-01 5.00000000e-01 2.50000000e-01] [2.22180524e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.22180524e-01 0.00000000e+00] [7.50000000e-01 7.77819476e-01 4.63646333e-34] [2.50000000e-01 2.77819476e-01 5.00000000e-01] [7.50000000e-01 2.22180524e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 7.22180524e-01] [7.34772597e-17 7.50000000e-01 7.77819476e-01] [5.00000000e-01 2.50000000e-01 2.77819476e-01] [5.00000000e-01 7.50000000e-01 2.22180524e-01] [2.77819476e-01 1.91006132e-34 7.50000000e-01] [2.22180524e-01 7.05858094e-34 2.50000000e-01] [7.22180524e-01 5.00000000e-01 7.50000000e-01] [7.77819476e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.77819476e-01 3.69575002e-35] [2.50000000e-01 2.22180524e-01 0.00000000e+00] [7.50000000e-01 7.22180524e-01 5.00000000e-01] [2.50000000e-01 7.77819476e-01 5.00000000e-01] [1.53786414e-36 7.50000000e-01 2.77819476e-01] [0.00000000e+00 2.50000000e-01 2.22180524e-01] [5.00000000e-01 7.50000000e-01 7.22180524e-01] [5.00000000e-01 2.50000000e-01 7.77819476e-01] [8.85702647e-01 3.55368888e-01 8.57744661e-01] [6.14297353e-01 6.44631112e-01 3.57744661e-01] [1.14297353e-01 8.55368888e-01 6.42255339e-01] [3.85702647e-01 1.44631112e-01 1.42255339e-01] [8.57744661e-01 8.85702647e-01 3.55368888e-01] [3.57744661e-01 6.14297353e-01 6.44631112e-01] [6.42255339e-01 1.14297353e-01 8.55368888e-01] [1.42255339e-01 3.85702647e-01 1.44631112e-01] [3.55368888e-01 8.57744661e-01 8.85702647e-01] [6.44631112e-01 3.57744661e-01 6.14297353e-01] [8.55368888e-01 6.42255339e-01 1.14297353e-01] [1.44631112e-01 1.42255339e-01 3.85702647e-01] [3.85702647e-01 8.55368888e-01 3.57744661e-01] [1.14297353e-01 1.44631112e-01 8.57744661e-01] [6.14297353e-01 3.55368888e-01 1.42255339e-01] [8.85702647e-01 6.44631112e-01 6.42255339e-01] [3.57744661e-01 3.85702647e-01 8.55368888e-01] [8.57744661e-01 1.14297353e-01 1.44631112e-01] [1.42255339e-01 6.14297353e-01 3.55368888e-01] [6.42255339e-01 8.85702647e-01 6.44631112e-01] [8.55368888e-01 3.57744661e-01 3.85702647e-01] [1.44631112e-01 8.57744661e-01 1.14297353e-01] [3.55368888e-01 1.42255339e-01 6.14297353e-01] [6.44631112e-01 6.42255339e-01 8.85702647e-01] [1.14297353e-01 6.44631112e-01 1.42255339e-01] [3.85702647e-01 3.55368888e-01 6.42255339e-01] [8.85702647e-01 1.44631112e-01 3.57744661e-01] [6.14297353e-01 8.55368888e-01 8.57744661e-01] [1.42255339e-01 1.14297353e-01 6.44631112e-01] [6.42255339e-01 3.85702647e-01 3.55368888e-01] [3.57744661e-01 8.85702647e-01 1.44631112e-01] [8.57744661e-01 6.14297353e-01 8.55368888e-01] [6.44631112e-01 1.42255339e-01 1.14297353e-01] [3.55368888e-01 6.42255339e-01 3.85702647e-01] [1.44631112e-01 3.57744661e-01 8.85702647e-01] [8.55368888e-01 8.57744661e-01 6.14297353e-01] [6.14297353e-01 1.44631112e-01 6.42255339e-01] [8.85702647e-01 8.55368888e-01 1.42255339e-01] [3.85702647e-01 6.44631112e-01 8.57744661e-01] [1.14297353e-01 3.55368888e-01 3.57744661e-01] [6.42255339e-01 6.14297353e-01 1.44631112e-01] [1.42255339e-01 8.85702647e-01 8.55368888e-01] [8.57744661e-01 3.85702647e-01 6.44631112e-01] [3.57744661e-01 1.14297353e-01 3.55368888e-01] [1.44631112e-01 6.42255339e-01 6.14297353e-01] [8.55368888e-01 1.42255339e-01 8.85702647e-01] [6.44631112e-01 8.57744661e-01 3.85702647e-01] [3.55368888e-01 3.57744661e-01 1.14297353e-01] [3.74310389e-01 7.58381891e-01 4.48497177e-01] [1.25689611e-01 2.41618109e-01 9.48497177e-01] [6.25689611e-01 2.58381891e-01 5.15028228e-02] [8.74310389e-01 7.41618109e-01 5.51502823e-01] [4.48497177e-01 3.74310389e-01 7.58381891e-01] [9.48497177e-01 1.25689611e-01 2.41618109e-01] [5.15028228e-02 6.25689611e-01 2.58381891e-01] [5.51502823e-01 8.74310389e-01 7.41618109e-01] [7.58381891e-01 4.48497177e-01 3.74310389e-01] [2.41618109e-01 9.48497177e-01 1.25689611e-01] [2.58381891e-01 5.15028228e-02 6.25689611e-01] [7.41618109e-01 5.51502823e-01 8.74310389e-01] [8.74310389e-01 2.58381891e-01 9.48497177e-01] [6.25689611e-01 7.41618109e-01 4.48497177e-01] [1.25689611e-01 7.58381891e-01 5.51502823e-01] [3.74310389e-01 2.41618109e-01 5.15028228e-02] [9.48497177e-01 8.74310389e-01 2.58381891e-01] [4.48497177e-01 6.25689611e-01 7.41618109e-01] [5.51502823e-01 1.25689611e-01 7.58381891e-01] [5.15028228e-02 3.74310389e-01 2.41618109e-01] [2.58381891e-01 9.48497177e-01 8.74310389e-01] [7.41618109e-01 4.48497177e-01 6.25689611e-01] [7.58381891e-01 5.51502823e-01 1.25689611e-01] [2.41618109e-01 5.15028228e-02 3.74310389e-01] [6.25689611e-01 2.41618109e-01 5.51502823e-01] [8.74310389e-01 7.58381891e-01 5.15028228e-02] [3.74310389e-01 7.41618109e-01 9.48497177e-01] [1.25689611e-01 2.58381891e-01 4.48497177e-01] [5.51502823e-01 6.25689611e-01 2.41618109e-01] [5.15028228e-02 8.74310389e-01 7.58381891e-01] [9.48497177e-01 3.74310389e-01 7.41618109e-01] [4.48497177e-01 1.25689611e-01 2.58381891e-01] [2.41618109e-01 5.51502823e-01 6.25689611e-01] [7.58381891e-01 5.15028228e-02 8.74310389e-01] [7.41618109e-01 9.48497177e-01 3.74310389e-01] [2.58381891e-01 4.48497177e-01 1.25689611e-01] [1.25689611e-01 7.41618109e-01 5.15028228e-02] [3.74310389e-01 2.58381891e-01 5.51502823e-01] [8.74310389e-01 2.41618109e-01 4.48497177e-01] [6.25689611e-01 7.58381891e-01 9.48497177e-01] [5.15028228e-02 1.25689611e-01 7.41618109e-01] [5.51502823e-01 3.74310389e-01 2.58381891e-01] [4.48497177e-01 8.74310389e-01 2.41618109e-01] [9.48497177e-01 6.25689611e-01 7.58381891e-01] [7.41618109e-01 5.15028228e-02 1.25689611e-01] [2.58381891e-01 5.51502823e-01 3.74310389e-01] [2.41618109e-01 4.48497177e-01 8.74310389e-01] [7.58381891e-01 9.48497177e-01 6.25689611e-01]] cellpar = Cell([[12.029347375194286, -2.75002379026507e-36, 0.0], [-6.546338404060513e-37, 12.029347375194282, 0.0], [0.0, 0.0, 12.029347375194286]]) forces = [[ 2.81045613e-09 3.16316062e-30 2.84684456e-29] [-2.81045613e-09 9.48948186e-30 2.21421243e-29] [-2.81045613e-09 2.21421243e-29 3.16316062e-29] [ 2.81045613e-09 -9.48948186e-30 -4.74474093e-30] [ 1.89789637e-29 2.81045613e-09 -1.26526425e-29] [ 1.26526425e-29 -2.81045613e-09 6.32632124e-30] [ 1.52944265e-46 -2.81045613e-09 0.00000000e+00] [-1.26526425e-29 2.81045613e-09 6.32632124e-30] [-2.06566018e-66 3.79579274e-29 2.81045613e-09] [ 6.32632124e-30 1.89789637e-29 -2.81045613e-09] [-3.44276696e-67 6.32632124e-30 -2.81045613e-09] [-1.89789637e-29 -1.26526425e-29 2.81045613e-09] [-2.81045613e-09 1.58158031e-29 -9.48948186e-30] [ 2.81045613e-09 -6.32632124e-30 1.26526425e-29] [ 2.81045613e-09 1.58158031e-30 6.32632124e-30] [-2.81045613e-09 9.48948186e-30 -2.05605440e-29] [-1.89789637e-29 -2.81045613e-09 1.26526425e-29] [ 1.26526425e-29 2.81045613e-09 6.32632124e-30] [-2.53052850e-29 2.81045613e-09 1.26526425e-29] [ 2.53052850e-29 -2.81045613e-09 -6.32632124e-30] [ 6.88553392e-67 -1.26526425e-29 -2.81045613e-09] [ 1.89789637e-29 9.48948186e-30 2.81045613e-09] [ 1.72138348e-66 -3.16316062e-29 2.81045613e-09] [ 6.32632124e-30 6.32632124e-30 -2.81045613e-09] [-9.81568833e-10 -1.26526425e-29 1.58158031e-29] [ 9.81568833e-10 -6.32632124e-30 -1.58158031e-30] [ 9.81568833e-10 1.26526425e-29 -3.16316062e-29] [-9.81568833e-10 2.24396017e-46 1.73973834e-29] [ 2.53052850e-29 -9.81568833e-10 0.00000000e+00] [ 1.26526425e-29 9.81568833e-10 6.32632124e-30] [ 3.79579274e-29 9.81568833e-10 0.00000000e+00] [ 2.53052850e-29 -9.81568833e-10 1.26526425e-29] [-1.26526425e-29 3.47947668e-29 -9.81568833e-10] [-6.32632124e-30 -3.16316062e-30 9.81568833e-10] [-1.89352183e-66 3.47947668e-29 9.81568833e-10] [-1.37710678e-66 2.53052850e-29 -9.81568833e-10] [ 9.81568833e-10 9.48948186e-30 3.47947668e-29] [-9.81568833e-10 3.16316062e-30 -6.32632124e-30] [-9.81568833e-10 -9.48948186e-30 0.00000000e+00] [ 9.81568833e-10 -2.24396017e-46 -3.16316062e-29] [ 2.53052850e-29 9.81568833e-10 0.00000000e+00] [-2.53052850e-29 -9.81568833e-10 1.26526425e-29] [-6.32632124e-29 -9.81568833e-10 -1.26526425e-29] [ 2.53052850e-29 9.81568833e-10 6.32632124e-30] [-1.26526425e-29 3.16316062e-29 9.81568833e-10] [ 1.37710678e-66 -2.53052850e-29 -9.81568833e-10] [-1.26526425e-29 -8.22421761e-29 -9.81568833e-10] [ 6.32632124e-30 2.53052850e-29 9.81568833e-10] [-2.52042694e-10 2.20338381e-10 4.98878340e-10] [ 2.52042694e-10 -2.20338381e-10 4.98878340e-10] [ 2.52042694e-10 2.20338381e-10 -4.98878340e-10] [-2.52042694e-10 -2.20338381e-10 -4.98878340e-10] [ 4.98878340e-10 -2.52042694e-10 2.20338381e-10] [ 4.98878340e-10 2.52042694e-10 -2.20338381e-10] [-4.98878340e-10 2.52042694e-10 2.20338381e-10] [-4.98878340e-10 -2.52042694e-10 -2.20338381e-10] [ 2.20338381e-10 4.98878340e-10 -2.52042694e-10] [-2.20338381e-10 4.98878340e-10 2.52042694e-10] [ 2.20338381e-10 -4.98878340e-10 2.52042694e-10] [-2.20338381e-10 -4.98878340e-10 -2.52042694e-10] [-2.52042694e-10 2.20338381e-10 4.98878340e-10] [ 2.52042694e-10 -2.20338381e-10 4.98878340e-10] [ 2.52042694e-10 2.20338381e-10 -4.98878340e-10] [-2.52042694e-10 -2.20338381e-10 -4.98878340e-10] [ 4.98878340e-10 -2.52042694e-10 2.20338381e-10] [ 4.98878340e-10 2.52042694e-10 -2.20338381e-10] [-4.98878340e-10 2.52042694e-10 2.20338381e-10] [-4.98878340e-10 -2.52042694e-10 -2.20338381e-10] [ 2.20338381e-10 4.98878340e-10 -2.52042694e-10] [-2.20338381e-10 4.98878340e-10 2.52042694e-10] [ 2.20338381e-10 -4.98878340e-10 2.52042694e-10] [-2.20338381e-10 -4.98878340e-10 -2.52042694e-10] [ 2.52042694e-10 -2.20338381e-10 -4.98878340e-10] [-2.52042694e-10 2.20338381e-10 -4.98878340e-10] [-2.52042694e-10 -2.20338381e-10 4.98878340e-10] [ 2.52042694e-10 2.20338381e-10 4.98878340e-10] [-4.98878340e-10 2.52042694e-10 -2.20338381e-10] [-4.98878340e-10 -2.52042694e-10 2.20338381e-10] [ 4.98878340e-10 -2.52042694e-10 -2.20338381e-10] [ 4.98878340e-10 2.52042694e-10 2.20338381e-10] [-2.20338381e-10 -4.98878340e-10 2.52042694e-10] [ 2.20338381e-10 -4.98878340e-10 -2.52042694e-10] [-2.20338381e-10 4.98878340e-10 -2.52042694e-10] [ 2.20338381e-10 4.98878340e-10 2.52042694e-10] [ 2.52042694e-10 -2.20338381e-10 -4.98878340e-10] [-2.52042694e-10 2.20338381e-10 -4.98878340e-10] [-2.52042694e-10 -2.20338381e-10 4.98878340e-10] [ 2.52042694e-10 2.20338381e-10 4.98878340e-10] [-4.98878340e-10 2.52042694e-10 -2.20338381e-10] [-4.98878340e-10 -2.52042694e-10 2.20338381e-10] [ 4.98878340e-10 -2.52042694e-10 -2.20338381e-10] [ 4.98878340e-10 2.52042694e-10 2.20338381e-10] [-2.20338381e-10 -4.98878340e-10 2.52042694e-10] [ 2.20338381e-10 -4.98878340e-10 -2.52042694e-10] [-2.20338381e-10 4.98878340e-10 -2.52042694e-10] [ 2.20338381e-10 4.98878340e-10 2.52042694e-10] [-3.32043048e-09 -1.19066060e-09 -5.66625290e-09] [ 3.32043048e-09 1.19066060e-09 -5.66625290e-09] [ 3.32043048e-09 -1.19066060e-09 5.66625290e-09] [-3.32043048e-09 1.19066060e-09 5.66625290e-09] [-5.66625290e-09 -3.32043048e-09 -1.19066060e-09] [-5.66625290e-09 3.32043048e-09 1.19066060e-09] [ 5.66625290e-09 3.32043048e-09 -1.19066060e-09] [ 5.66625290e-09 -3.32043048e-09 1.19066060e-09] [-1.19066060e-09 -5.66625290e-09 -3.32043048e-09] [ 1.19066060e-09 -5.66625290e-09 3.32043048e-09] [-1.19066060e-09 5.66625290e-09 3.32043048e-09] [ 1.19066060e-09 5.66625290e-09 -3.32043048e-09] [-3.32043048e-09 -1.19066060e-09 -5.66625290e-09] [ 3.32043048e-09 1.19066060e-09 -5.66625290e-09] [ 3.32043048e-09 -1.19066060e-09 5.66625290e-09] [-3.32043048e-09 1.19066060e-09 5.66625290e-09] [-5.66625290e-09 -3.32043048e-09 -1.19066060e-09] [-5.66625290e-09 3.32043048e-09 1.19066060e-09] [ 5.66625290e-09 3.32043048e-09 -1.19066060e-09] [ 5.66625290e-09 -3.32043048e-09 1.19066060e-09] [-1.19066060e-09 -5.66625290e-09 -3.32043048e-09] [ 1.19066060e-09 -5.66625290e-09 3.32043048e-09] [-1.19066060e-09 5.66625290e-09 3.32043048e-09] [ 1.19066060e-09 5.66625290e-09 -3.32043048e-09] [ 3.32043048e-09 1.19066060e-09 5.66625290e-09] [-3.32043048e-09 -1.19066060e-09 5.66625290e-09] [-3.32043048e-09 1.19066060e-09 -5.66625290e-09] [ 3.32043048e-09 -1.19066060e-09 -5.66625290e-09] [ 5.66625290e-09 3.32043048e-09 1.19066060e-09] [ 5.66625290e-09 -3.32043048e-09 -1.19066060e-09] [-5.66625290e-09 -3.32043048e-09 1.19066060e-09] [-5.66625290e-09 3.32043048e-09 -1.19066060e-09] [ 1.19066060e-09 5.66625290e-09 3.32043048e-09] [-1.19066060e-09 5.66625290e-09 -3.32043048e-09] [ 1.19066060e-09 -5.66625290e-09 -3.32043048e-09] [-1.19066060e-09 -5.66625290e-09 3.32043048e-09] [ 3.32043048e-09 1.19066060e-09 5.66625290e-09] [-3.32043048e-09 -1.19066060e-09 5.66625290e-09] [-3.32043048e-09 1.19066060e-09 -5.66625290e-09] [ 3.32043048e-09 -1.19066060e-09 -5.66625290e-09] [ 5.66625290e-09 3.32043048e-09 1.19066060e-09] [ 5.66625290e-09 -3.32043048e-09 -1.19066060e-09] [-5.66625290e-09 -3.32043048e-09 1.19066060e-09] [-5.66625290e-09 3.32043048e-09 -1.19066060e-09] [ 1.19066060e-09 5.66625290e-09 3.32043048e-09] [-1.19066060e-09 5.66625290e-09 -3.32043048e-09] [ 1.19066060e-09 -5.66625290e-09 -3.32043048e-09] [-1.19066060e-09 -5.66625290e-09 3.32043048e-09]] stress = [-2.19992334e-11 -2.19992334e-11 -2.19992334e-11 0.00000000e+00 0.00000000e+00 -1.45373429e-32] energy per atom = -6.281151833537542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0