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 14:30:09 -838.515102 22.7195 BFGS: 1 14:30:09 -907.194671 14.3980 BFGS: 2 14:30:10 -894.742614 11.5801 BFGS: 3 14:30:10 -907.717203 4.0170 BFGS: 4 14:30:10 -910.828275 4.3565 BFGS: 5 14:30:10 -916.224163 4.6276 BFGS: 6 14:30:10 -915.960956 4.1511 BFGS: 7 14:30:10 -917.127454 1.7453 BFGS: 8 14:30:10 -917.415407 3.2541 BFGS: 9 14:30:10 -917.701622 0.6750 BFGS: 10 14:30:10 -917.909033 0.2022 BFGS: 11 14:30:10 -918.036475 0.2542 BFGS: 12 14:30:11 -918.062654 0.1396 BFGS: 13 14:30:11 -918.071863 0.1260 BFGS: 14 14:30:11 -918.071496 0.1293 BFGS: 15 14:30:11 -918.070977 0.1332 BFGS: 16 14:30:11 -918.072939 0.1381 BFGS: 17 14:30:11 -918.079691 0.1400 BFGS: 18 14:30:11 -918.090916 0.1367 BFGS: 19 14:30:11 -918.103100 0.1297 BFGS: 20 14:30:11 -918.116692 0.1208 BFGS: 21 14:30:11 -918.133902 0.1396 BFGS: 22 14:30:12 -918.153522 0.2159 BFGS: 23 14:30:12 -918.167745 0.2227 BFGS: 24 14:30:12 -918.178293 0.1671 BFGS: 25 14:30:12 -918.187599 0.0918 BFGS: 26 14:30:12 -918.198621 0.0861 BFGS: 27 14:30:12 -918.212158 0.0819 BFGS: 28 14:30:12 -918.227577 0.1076 BFGS: 29 14:30:12 -918.243927 0.1166 BFGS: 30 14:30:12 -918.260296 0.1120 BFGS: 31 14:30:12 -918.275957 0.0979 BFGS: 32 14:30:13 -918.290438 0.0784 BFGS: 33 14:30:13 -918.303536 0.0573 BFGS: 34 14:30:13 -918.309561 0.0438 BFGS: 35 14:30:13 -918.312055 0.0258 BFGS: 36 14:30:13 -918.310609 0.0152 BFGS: 37 14:30:13 -918.309428 0.0132 BFGS: 38 14:30:13 -918.309049 0.0134 BFGS: 39 14:30:13 -918.309336 0.0132 BFGS: 40 14:30:13 -918.310424 0.0102 BFGS: 41 14:30:13 -918.311469 0.0049 BFGS: 42 14:30:14 -918.311788 0.0015 BFGS: 43 14:30:14 -918.311787 0.0004 BFGS: 44 14:30:14 -918.311760 0.0001 BFGS: 45 14:30:14 -918.311751 0.0000 BFGS: 46 14:30:14 -918.311751 0.0000 BFGS: 47 14:30:14 -918.311751 0.0000 BFGS: 48 14:30:14 -918.311751 0.0000 BFGS: 49 14:30:14 -918.311751 0.0000 BFGS: 50 14:30:14 -918.311751 0.0000 Minimization converged after 50 steps. Maximum force component: 5.711036648825366e-09 eV/Angstrom Maximum stress component: 1.932799453411216e-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 7.14411349e-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 0.00000000e+00] [2.50000000e-01 9.99301751e-01 5.00000000e-01] [7.50000000e-01 5.00698249e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 6.98248607e-04] [1.46954519e-16 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 1.03757907e-33 7.50000000e-01] [5.00698249e-01 7.89300858e-34 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 9.70112375e-34] [2.50000000e-01 5.00698249e-01 1.58065787e-34] [7.50000000e-01 6.98248607e-04 5.00000000e-01] [2.50000000e-01 4.99301751e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 9.99301751e-01] [1.46954519e-16 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 8.24078452e-34 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 1.59607473e-34] [7.50000000e-01 7.77819476e-01 0.00000000e+00] [2.50000000e-01 2.77819476e-01 5.00000000e-01] [7.50000000e-01 2.22180524e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.22180524e-01] [1.46954519e-16 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 2.10809210e-34 7.50000000e-01] [2.22180524e-01 0.00000000e+00 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 0.00000000e+00] [2.50000000e-01 2.22180524e-01 1.90168192e-33] [7.50000000e-01 7.22180524e-01 5.00000000e-01] [2.50000000e-01 7.77819476e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.77819476e-01] [1.46954519e-16 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([[12.029347375205665, -1.6197574560838978e-36, 0.0], [-2.7840045895539757e-36, 12.029347375205662, 0.0], [0.0, 0.0, 12.029347375205665]]) forces = [[ 2.78687116e-09 -3.75253553e-46 1.77136995e-28] [-2.78687116e-09 -1.26526425e-29 -2.53052850e-29] [-2.78687116e-09 3.75253553e-46 -2.53052850e-29] [ 2.78687116e-09 1.26526425e-29 5.06105699e-29] [-3.16316062e-29 2.78687116e-09 0.00000000e+00] [ 8.85684974e-29 -2.78687116e-09 0.00000000e+00] [-2.53052850e-29 -2.78687116e-09 0.00000000e+00] [ 5.06105699e-29 2.78687116e-09 -1.26526425e-29] [-1.46412825e-65 6.32632124e-29 2.78687116e-09] [ 1.26526425e-29 -2.53052850e-29 -2.78687116e-09] [ 5.85651302e-66 -2.53052850e-29 -2.78687116e-09] [-1.26526425e-29 5.06105699e-29 2.78687116e-09] [-2.78687116e-09 -1.26526425e-29 -7.59158549e-29] [ 2.78687116e-09 1.26526425e-29 2.53052850e-29] [ 2.78687116e-09 -1.26526425e-29 -2.53052850e-29] [-2.78687116e-09 -1.26526425e-29 1.01221140e-28] [-9.48948186e-29 -2.78687116e-09 -1.26526425e-29] [ 1.13873782e-28 2.78687116e-09 0.00000000e+00] [-6.44977808e-46 2.78687116e-09 1.26526425e-29] [ 5.06105699e-29 -2.78687116e-09 2.53052850e-29] [-1.26526425e-29 1.26526425e-29 -2.78687116e-09] [-1.26526425e-29 2.53052850e-29 2.78687116e-09] [-1.26526425e-29 -1.01221140e-28 2.78687116e-09] [ 1.26526425e-29 5.06105699e-29 -2.78687116e-09] [-9.65020327e-10 1.26526425e-29 2.15094922e-28] [ 9.65020327e-10 -1.26526425e-29 -1.26526425e-28] [ 9.65020327e-10 1.26526425e-29 -2.53052850e-29] [-9.65020327e-10 1.26526425e-29 -5.06105699e-29] [-6.95895336e-29 -9.65020327e-10 -1.26526425e-29] [ 6.95895336e-29 9.65020327e-10 -1.26526425e-29] [-1.89789637e-29 9.65020327e-10 2.53052850e-29] [ 1.48668549e-28 -9.65020327e-10 1.26526425e-29] [-1.26526425e-29 -6.32632124e-29 -9.65020327e-10] [-1.26526425e-29 6.32632124e-29 9.65020327e-10] [ 2.53052850e-29 -1.26526425e-29 9.65020327e-10] [ 3.79579274e-29 1.51831710e-28 -9.65020327e-10] [ 9.65020327e-10 -1.29940455e-46 -1.26526425e-29] [-9.65020327e-10 6.32632124e-30 0.00000000e+00] [-9.65020327e-10 6.32632124e-30 7.59158549e-29] [ 9.65020327e-10 -1.89789637e-29 0.00000000e+00] [-1.32852746e-28 9.65020327e-10 -1.26526425e-29] [ 8.22421761e-29 -9.65020327e-10 1.26526425e-29] [-1.89789637e-29 -9.65020327e-10 0.00000000e+00] [ 1.58158031e-28 9.65020327e-10 -3.79579274e-29] [-1.26526425e-29 -1.39179067e-28 9.65020327e-10] [ 3.79579274e-29 8.85684974e-29 -9.65020327e-10] [ 2.92825651e-66 -1.26526425e-29 -9.65020327e-10] [-1.26526425e-29 1.51831710e-28 9.65020327e-10] [-2.31041113e-10 1.89555892e-10 4.93888928e-10] [ 2.31041113e-10 -1.89555892e-10 4.93888928e-10] [ 2.31041113e-10 1.89555892e-10 -4.93888928e-10] [-2.31041113e-10 -1.89555892e-10 -4.93888928e-10] [ 4.93888928e-10 -2.31041113e-10 1.89555892e-10] [ 4.93888928e-10 2.31041113e-10 -1.89555892e-10] [-4.93888928e-10 2.31041113e-10 1.89555892e-10] [-4.93888928e-10 -2.31041113e-10 -1.89555892e-10] [ 1.89555892e-10 4.93888928e-10 -2.31041113e-10] [-1.89555892e-10 4.93888928e-10 2.31041113e-10] [ 1.89555892e-10 -4.93888928e-10 2.31041113e-10] [-1.89555892e-10 -4.93888928e-10 -2.31041113e-10] [-2.31041113e-10 1.89555892e-10 4.93888928e-10] [ 2.31041113e-10 -1.89555892e-10 4.93888928e-10] [ 2.31041113e-10 1.89555892e-10 -4.93888928e-10] [-2.31041113e-10 -1.89555892e-10 -4.93888928e-10] [ 4.93888928e-10 -2.31041113e-10 1.89555892e-10] [ 4.93888928e-10 2.31041113e-10 -1.89555892e-10] [-4.93888928e-10 2.31041113e-10 1.89555892e-10] [-4.93888928e-10 -2.31041113e-10 -1.89555892e-10] [ 1.89555892e-10 4.93888928e-10 -2.31041113e-10] [-1.89555892e-10 4.93888928e-10 2.31041113e-10] [ 1.89555892e-10 -4.93888928e-10 2.31041113e-10] [-1.89555892e-10 -4.93888928e-10 -2.31041113e-10] [ 2.31041113e-10 -1.89555892e-10 -4.93888928e-10] [-2.31041113e-10 1.89555892e-10 -4.93888928e-10] [-2.31041113e-10 -1.89555892e-10 4.93888928e-10] [ 2.31041113e-10 1.89555892e-10 4.93888928e-10] [-4.93888928e-10 2.31041113e-10 -1.89555892e-10] [-4.93888928e-10 -2.31041113e-10 1.89555892e-10] [ 4.93888928e-10 -2.31041113e-10 -1.89555892e-10] [ 4.93888928e-10 2.31041113e-10 1.89555892e-10] [-1.89555892e-10 -4.93888928e-10 2.31041113e-10] [ 1.89555892e-10 -4.93888928e-10 -2.31041113e-10] [-1.89555892e-10 4.93888928e-10 -2.31041113e-10] [ 1.89555892e-10 4.93888928e-10 2.31041113e-10] [ 2.31041113e-10 -1.89555892e-10 -4.93888928e-10] [-2.31041113e-10 1.89555892e-10 -4.93888928e-10] [-2.31041113e-10 -1.89555892e-10 4.93888928e-10] [ 2.31041113e-10 1.89555892e-10 4.93888928e-10] [-4.93888928e-10 2.31041113e-10 -1.89555892e-10] [-4.93888928e-10 -2.31041113e-10 1.89555892e-10] [ 4.93888928e-10 -2.31041113e-10 -1.89555892e-10] [ 4.93888928e-10 2.31041113e-10 1.89555892e-10] [-1.89555892e-10 -4.93888928e-10 2.31041113e-10] [ 1.89555892e-10 -4.93888928e-10 -2.31041113e-10] [-1.89555892e-10 4.93888928e-10 -2.31041113e-10] [ 1.89555892e-10 4.93888928e-10 2.31041113e-10] [-3.33958316e-09 -1.19418892e-09 -5.71103665e-09] [ 3.33958316e-09 1.19418892e-09 -5.71103665e-09] [ 3.33958316e-09 -1.19418892e-09 5.71103665e-09] [-3.33958316e-09 1.19418892e-09 5.71103665e-09] [-5.71103665e-09 -3.33958316e-09 -1.19418892e-09] [-5.71103665e-09 3.33958316e-09 1.19418892e-09] [ 5.71103665e-09 3.33958316e-09 -1.19418892e-09] [ 5.71103665e-09 -3.33958316e-09 1.19418892e-09] [-1.19418892e-09 -5.71103665e-09 -3.33958316e-09] [ 1.19418892e-09 -5.71103665e-09 3.33958316e-09] [-1.19418892e-09 5.71103665e-09 3.33958316e-09] [ 1.19418892e-09 5.71103665e-09 -3.33958316e-09] [-3.33958316e-09 -1.19418892e-09 -5.71103665e-09] [ 3.33958316e-09 1.19418892e-09 -5.71103665e-09] [ 3.33958316e-09 -1.19418892e-09 5.71103665e-09] [-3.33958316e-09 1.19418892e-09 5.71103665e-09] [-5.71103665e-09 -3.33958316e-09 -1.19418892e-09] [-5.71103665e-09 3.33958316e-09 1.19418892e-09] [ 5.71103665e-09 3.33958316e-09 -1.19418892e-09] [ 5.71103665e-09 -3.33958316e-09 1.19418892e-09] [-1.19418892e-09 -5.71103665e-09 -3.33958316e-09] [ 1.19418892e-09 -5.71103665e-09 3.33958316e-09] [-1.19418892e-09 5.71103665e-09 3.33958316e-09] [ 1.19418892e-09 5.71103665e-09 -3.33958316e-09] [ 3.33958316e-09 1.19418892e-09 5.71103665e-09] [-3.33958316e-09 -1.19418892e-09 5.71103665e-09] [-3.33958316e-09 1.19418892e-09 -5.71103665e-09] [ 3.33958316e-09 -1.19418892e-09 -5.71103665e-09] [ 5.71103665e-09 3.33958316e-09 1.19418892e-09] [ 5.71103665e-09 -3.33958316e-09 -1.19418892e-09] [-5.71103665e-09 -3.33958316e-09 1.19418892e-09] [-5.71103665e-09 3.33958316e-09 -1.19418892e-09] [ 1.19418892e-09 5.71103665e-09 3.33958316e-09] [-1.19418892e-09 5.71103665e-09 -3.33958316e-09] [ 1.19418892e-09 -5.71103665e-09 -3.33958316e-09] [-1.19418892e-09 -5.71103665e-09 3.33958316e-09] [ 3.33958316e-09 1.19418892e-09 5.71103665e-09] [-3.33958316e-09 -1.19418892e-09 5.71103665e-09] [-3.33958316e-09 1.19418892e-09 -5.71103665e-09] [ 3.33958316e-09 -1.19418892e-09 -5.71103665e-09] [ 5.71103665e-09 3.33958316e-09 1.19418892e-09] [ 5.71103665e-09 -3.33958316e-09 -1.19418892e-09] [-5.71103665e-09 -3.33958316e-09 1.19418892e-09] [-5.71103665e-09 3.33958316e-09 -1.19418892e-09] [ 1.19418892e-09 5.71103665e-09 3.33958316e-09] [-1.19418892e-09 5.71103665e-09 -3.33958316e-09] [ 1.19418892e-09 -5.71103665e-09 -3.33958316e-09] [-1.19418892e-09 -5.71103665e-09 3.33958316e-09]] stress = [-1.93279945e-11 -1.93279945e-11 -1.93279945e-11 0.00000000e+00 0.00000000e+00 4.54291964e-34] energy per atom = -6.2811518335366285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0