element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', '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: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] 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 = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 17:33:00 -204.029497 20.376646 BFGS: 1 17:33:00 -215.358667 16.786234 BFGS: 2 17:33:01 -225.237683 11.616969 BFGS: 3 17:33:01 -226.783686 5.763608 BFGS: 4 17:33:02 -227.845242 3.598917 BFGS: 5 17:33:02 -228.054020 6.557763 BFGS: 6 17:33:03 -228.655554 1.013762 BFGS: 7 17:33:03 -228.893684 0.776010 BFGS: 8 17:33:03 -229.111000 0.548635 BFGS: 9 17:33:04 -229.156000 0.542440 BFGS: 10 17:33:05 -229.269627 0.531222 BFGS: 11 17:33:05 -229.299089 0.531915 BFGS: 12 17:33:06 -229.327605 0.505512 BFGS: 13 17:33:06 -229.347683 0.467693 BFGS: 14 17:33:07 -229.373586 0.423810 BFGS: 15 17:33:07 -229.398026 0.393309 BFGS: 16 17:33:07 -229.422701 0.387018 BFGS: 17 17:33:08 -229.444488 0.348049 BFGS: 18 17:33:08 -229.463234 0.325984 BFGS: 19 17:33:09 -229.478875 0.303019 BFGS: 20 17:33:09 -229.492751 0.279591 BFGS: 21 17:33:10 -229.506717 0.254002 BFGS: 22 17:33:10 -229.522006 0.239960 BFGS: 23 17:33:11 -229.538655 0.209486 BFGS: 24 17:33:11 -229.556711 0.235455 BFGS: 25 17:33:12 -229.574189 0.215624 BFGS: 26 17:33:12 -229.588592 0.112434 BFGS: 27 17:33:12 -229.592927 0.126279 BFGS: 28 17:33:13 -229.593929 0.122010 BFGS: 29 17:33:13 -229.594861 0.117234 BFGS: 30 17:33:14 -229.595431 0.104279 BFGS: 31 17:33:15 -229.597309 0.098375 BFGS: 32 17:33:16 -229.599146 0.116634 BFGS: 33 17:33:17 -229.604061 0.113511 BFGS: 34 17:33:18 -229.609004 0.098621 BFGS: 35 17:33:19 -229.614685 0.087906 BFGS: 36 17:33:19 -229.616136 0.077321 BFGS: 37 17:33:20 -229.617082 0.021542 BFGS: 38 17:33:21 -229.617052 0.021449 BFGS: 39 17:33:23 -229.616992 0.001900 BFGS: 40 17:33:24 -229.616965 0.000509 BFGS: 41 17:33:24 -229.616953 0.000119 BFGS: 42 17:33:25 -229.616954 0.000036 BFGS: 43 17:33:26 -229.616954 0.000012 BFGS: 44 17:33:26 -229.616954 0.000002 BFGS: 45 17:33:27 -229.616954 0.000000 BFGS: 46 17:33:28 -229.616954 0.000000 BFGS: 47 17:33:29 -229.616954 0.000000 BFGS: 48 17:33:29 -229.616954 0.000000 BFGS: 49 17:33:30 -229.616954 0.000000 Minimization converged after 49 steps. Maximum force component: 4.491652047918796e-09 eV/Angstrom Maximum stress component: 1.1838892925849473e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.33955498e-35 1.14155869e-52] [1.06999291e-16 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.14155869e-52] [1.06999291e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.74651782e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.07222812e-01 7.92777188e-01 2.50000000e-01] [2.07222812e-01 4.14445623e-01 2.50000000e-01] [5.85554377e-01 7.92777188e-01 2.50000000e-01] [7.92777188e-01 2.07222812e-01 7.50000000e-01] [7.92777188e-01 5.85554377e-01 7.50000000e-01] [4.14445623e-01 2.07222812e-01 7.50000000e-01] [1.35916168e-01 3.12432233e-01 5.76650941e-01] [6.87567767e-01 8.23483936e-01 5.76650941e-01] [1.76516064e-01 8.64083832e-01 5.76650941e-01] [6.87567767e-01 8.64083832e-01 9.23349059e-01] [1.76516064e-01 3.12432233e-01 9.23349059e-01] [1.35916168e-01 8.23483936e-01 9.23349059e-01] [8.64083832e-01 6.87567767e-01 4.23349059e-01] [3.12432233e-01 1.76516064e-01 4.23349059e-01] [8.23483936e-01 1.35916168e-01 4.23349059e-01] [3.12432233e-01 1.35916168e-01 7.66509407e-02] [8.23483936e-01 6.87567767e-01 7.66509407e-02] [8.64083832e-01 1.76516064e-01 7.66509407e-02] [9.31299505e-01 2.95868084e-01 5.79545374e-01] [7.04131916e-01 6.35431421e-01 5.79545374e-01] [3.64568579e-01 6.87004949e-02 5.79545374e-01] [7.04131916e-01 6.87004949e-02 9.20454626e-01] [3.64568579e-01 2.95868084e-01 9.20454626e-01] [9.31299505e-01 6.35431421e-01 9.20454626e-01] [6.87004949e-02 7.04131916e-01 4.20454626e-01] [2.95868084e-01 3.64568579e-01 4.20454626e-01] [6.35431421e-01 9.31299505e-01 4.20454626e-01] [2.95868084e-01 9.31299505e-01 7.95453739e-02] [6.35431421e-01 7.04131916e-01 7.95453739e-02] [6.87004949e-02 3.64568579e-01 7.95453739e-02]] cellpar = Cell([[8.300787880174278, -1.011373652062925e-18, 2.5191020281887845e-36], [-4.150393940087139, 7.188693175656904, -3.895734527020437e-36], [-4.519705107810925e-35, -5.851062074782733e-35, 7.316653791111692]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.51633432e-10 3.18485710e-10 3.84788142e-30] [ 6.34684172e-26 -6.36971421e-10 -3.84788142e-30] [ 5.51633432e-10 3.18485710e-10 -4.80985178e-30] [ 5.51633432e-10 -3.18485710e-10 1.92394071e-30] [-9.82583279e-27 6.36971421e-10 2.88591107e-30] [-5.51633432e-10 -3.18485710e-10 -3.84788142e-30] [-1.95430779e-09 3.85785568e-10 -2.22121365e-09] [ 6.43053795e-10 -1.88537298e-09 -2.22121365e-09] [ 1.31125400e-09 1.49958741e-09 -2.22121365e-09] [-1.31125400e-09 1.49958741e-09 2.22121365e-09] [ 1.95430779e-09 3.85785568e-10 2.22121365e-09] [-6.43053795e-10 -1.88537298e-09 2.22121365e-09] [ 1.95430779e-09 -3.85785568e-10 2.22121365e-09] [-6.43053795e-10 1.88537298e-09 2.22121365e-09] [-1.31125400e-09 -1.49958741e-09 2.22121365e-09] [ 1.31125400e-09 -1.49958741e-09 -2.22121365e-09] [-1.95430779e-09 -3.85785568e-10 -2.22121365e-09] [ 6.43053795e-10 1.88537298e-09 -2.22121365e-09] [-4.02869228e-10 4.49165205e-09 1.73037800e-09] [-3.68845016e-09 -2.59472101e-09 1.73037800e-09] [ 4.09131939e-09 -1.89693104e-09 1.73037800e-09] [-4.09131939e-09 -1.89693104e-09 -1.73037800e-09] [ 4.02869228e-10 4.49165205e-09 -1.73037800e-09] [ 3.68845016e-09 -2.59472101e-09 -1.73037800e-09] [ 4.02869228e-10 -4.49165205e-09 -1.73037800e-09] [ 3.68845016e-09 2.59472101e-09 -1.73037800e-09] [-4.09131939e-09 1.89693104e-09 -1.73037800e-09] [ 4.09131939e-09 1.89693104e-09 1.73037800e-09] [-4.02869228e-10 -4.49165205e-09 1.73037800e-09] [-3.68845016e-09 2.59472101e-09 1.73037800e-09]] stress = [ 4.33262484e-11 4.33262484e-11 1.18388929e-10 -2.04774877e-29 -1.77340245e-29 -1.40992840e-26] energy per atom = -6.282235620471905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0