element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 16:11:07 -472.519136 0.5824 BFGS: 1 16:11:07 -472.774028 0.5742 BFGS: 2 16:11:08 -473.715397 0.4746 BFGS: 3 16:11:09 -473.904794 0.3973 BFGS: 4 16:11:10 -473.913994 0.3952 BFGS: 5 16:11:11 -473.981998 0.3826 BFGS: 6 16:11:12 -474.050052 0.4086 BFGS: 7 16:11:13 -474.114604 0.3996 BFGS: 8 16:11:13 -474.176766 0.3904 BFGS: 9 16:11:13 -474.236301 0.3810 BFGS: 10 16:11:15 -474.292956 0.3717 BFGS: 11 16:11:15 -474.346454 0.3625 BFGS: 12 16:11:16 -474.396504 0.3535 BFGS: 13 16:11:17 -474.442825 0.3450 BFGS: 14 16:11:18 -474.486881 0.2995 BFGS: 15 16:11:20 -474.517638 0.2981 BFGS: 16 16:11:21 -474.552252 0.2907 BFGS: 17 16:11:22 -474.589317 0.2799 BFGS: 18 16:11:23 -474.627686 0.2671 BFGS: 19 16:11:24 -474.666479 0.2526 BFGS: 20 16:11:25 -474.704995 0.2371 BFGS: 21 16:11:26 -474.742677 0.2207 BFGS: 22 16:11:27 -474.779811 0.2397 BFGS: 23 16:11:27 -474.812716 0.2243 BFGS: 24 16:11:28 -474.844686 0.2083 BFGS: 25 16:11:29 -474.875804 0.1916 BFGS: 26 16:11:30 -474.906130 0.1743 BFGS: 27 16:11:31 -474.935692 0.1563 BFGS: 28 16:11:34 -474.964479 0.1374 BFGS: 29 16:11:35 -474.992432 0.1176 BFGS: 30 16:11:36 -475.019431 0.0969 BFGS: 31 16:11:38 -475.045284 0.0752 BFGS: 32 16:11:39 -475.069709 0.0567 BFGS: 33 16:11:40 -475.092309 0.0396 BFGS: 34 16:11:41 -475.112571 0.0197 BFGS: 35 16:11:42 -475.118454 0.0123 BFGS: 36 16:11:44 -475.119258 0.0111 BFGS: 37 16:11:45 -475.121577 0.0101 BFGS: 38 16:11:46 -475.123377 0.0114 BFGS: 39 16:11:47 -475.124559 0.0104 BFGS: 40 16:11:48 -475.123118 0.0058 BFGS: 41 16:11:49 -475.120693 0.0018 BFGS: 42 16:11:50 -475.119760 0.0003 BFGS: 43 16:11:50 -475.119669 0.0000 BFGS: 44 16:11:51 -475.119674 0.0000 BFGS: 45 16:11:52 -475.119675 0.0000 BFGS: 46 16:11:52 -475.119675 0.0000 Minimization converged after 46 steps. Maximum force component: 2.954576896647314e-10 eV/Angstrom Maximum stress component: 5.322496604117124e-12 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', '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 = [[1.25000000e-01 7.14994423e-01 5.35005577e-01] [3.75000000e-01 2.85005577e-01 3.50055775e-02] [8.75000000e-01 2.14994423e-01 9.64994423e-01] [6.25000000e-01 7.85005577e-01 4.64994423e-01] [5.35005577e-01 1.25000000e-01 7.14994423e-01] [3.50055775e-02 3.75000000e-01 2.85005577e-01] [9.64994423e-01 8.75000000e-01 2.14994423e-01] [4.64994423e-01 6.25000000e-01 7.85005577e-01] [7.14994423e-01 5.35005577e-01 1.25000000e-01] [2.85005577e-01 3.50055775e-02 3.75000000e-01] [2.14994423e-01 9.64994423e-01 8.75000000e-01] [7.85005577e-01 4.64994423e-01 6.25000000e-01] [4.64994423e-01 3.75000000e-01 7.14994423e-01] [3.50055775e-02 6.25000000e-01 2.14994423e-01] [9.64994423e-01 1.25000000e-01 2.85005577e-01] [5.35005577e-01 8.75000000e-01 7.85005577e-01] [8.75000000e-01 7.85005577e-01 5.35005577e-01] [1.25000000e-01 2.85005577e-01 9.64994423e-01] [6.25000000e-01 2.14994423e-01 3.50055775e-02] [3.75000000e-01 7.14994423e-01 4.64994423e-01] [2.85005577e-01 9.64994423e-01 1.25000000e-01] [7.85005577e-01 5.35005577e-01 8.75000000e-01] [7.14994423e-01 4.64994423e-01 3.75000000e-01] [2.14994423e-01 3.50055775e-02 6.25000000e-01] [8.75000000e-01 2.85005577e-01 4.64994423e-01] [6.25000000e-01 7.14994423e-01 9.64994423e-01] [1.25000000e-01 7.85005577e-01 3.50055775e-02] [3.75000000e-01 2.14994423e-01 5.35005577e-01] [4.64994423e-01 8.75000000e-01 2.85005577e-01] [9.64994423e-01 6.25000000e-01 7.14994423e-01] [3.50055775e-02 1.25000000e-01 7.85005577e-01] [5.35005577e-01 3.75000000e-01 2.14994423e-01] [2.85005577e-01 4.64994423e-01 8.75000000e-01] [7.14994423e-01 9.64994423e-01 6.25000000e-01] [7.85005577e-01 3.50055775e-02 1.25000000e-01] [2.14994423e-01 5.35005577e-01 3.75000000e-01] [3.75000000e-01 7.85005577e-01 9.64994423e-01] [1.25000000e-01 2.14994423e-01 4.64994423e-01] [6.25000000e-01 2.85005577e-01 5.35005577e-01] [8.75000000e-01 7.14994423e-01 3.50055775e-02] [9.64994423e-01 3.75000000e-01 7.85005577e-01] [4.64994423e-01 1.25000000e-01 2.14994423e-01] [5.35005577e-01 6.25000000e-01 2.85005577e-01] [3.50055775e-02 8.75000000e-01 7.14994423e-01] [7.85005577e-01 9.64994423e-01 3.75000000e-01] [2.14994423e-01 4.64994423e-01 1.25000000e-01] [2.85005577e-01 5.35005577e-01 6.25000000e-01] [7.14994423e-01 3.50055775e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.000496083764496, -1.2495846338965686e-31, -1.0718432388503757e-34], [-1.5466192986962882e-31, 10.000496083764496, -8.138957032802503e-18], [5.990500040151128e-32, -8.13895703280256e-18, 10.000496083764496]]) forces = [[-1.97225010e-30 -2.95457690e-10 2.95457690e-10] [ 8.83403690e-31 2.95457690e-10 2.95457690e-10] [-1.23265631e-31 -2.95457690e-10 -2.95457690e-10] [ 2.46531262e-30 2.95457690e-10 -2.95457690e-10] [ 2.95457690e-10 2.40952878e-28 -2.95457690e-10] [ 2.95457690e-10 -2.41117232e-28 2.95457690e-10] [-2.95457690e-10 2.39802399e-28 -2.95457690e-10] [-2.95457690e-10 -2.38816274e-28 2.95457690e-10] [-2.95457690e-10 2.95457690e-10 -2.41610295e-28] [ 2.95457690e-10 2.95457690e-10 -2.39555867e-28] [-2.95457690e-10 -2.95457690e-10 2.39802399e-28] [ 2.95457690e-10 -2.95457690e-10 2.42760774e-28] [-2.95457690e-10 2.40952878e-28 -2.95457690e-10] [ 2.95457690e-10 2.41445940e-28 -2.95457690e-10] [-2.95457690e-10 -2.38651919e-28 2.95457690e-10] [ 2.95457690e-10 -2.39309336e-28 2.95457690e-10] [ 3.28708350e-31 2.95457690e-10 2.95457690e-10] [ 1.86952874e-30 2.95457690e-10 -2.95457690e-10] [ 3.28708350e-31 -2.95457690e-10 2.95457690e-10] [ 2.62966680e-30 -2.95457690e-10 -2.95457690e-10] [ 2.95457690e-10 -2.95457690e-10 2.42596420e-28] [ 2.95457690e-10 2.95457690e-10 -2.41117232e-28] [-2.95457690e-10 -2.95457690e-10 2.40788524e-28] [-2.95457690e-10 2.95457690e-10 -2.40788524e-28] [ 4.93062525e-30 2.95457690e-10 -2.95457690e-10] [ 6.24545864e-30 -2.95457690e-10 -2.95457690e-10] [-5.21824505e-30 2.95457690e-10 2.95457690e-10] [-1.64354175e-30 -2.95457690e-10 2.95457690e-10] [-2.95457690e-10 -2.49663649e-28 2.95457690e-10] [-2.95457690e-10 2.44024246e-28 -2.95457690e-10] [ 2.95457690e-10 -2.47691399e-28 2.95457690e-10] [ 2.95457690e-10 2.41178865e-28 -2.95457690e-10] [ 2.95457690e-10 -2.95457690e-10 2.42596420e-28] [-2.95457690e-10 -2.95457690e-10 2.35447013e-28] [ 2.95457690e-10 2.95457690e-10 -2.43089482e-28] [-2.95457690e-10 2.95457690e-10 -2.40541992e-28] [ 4.27320855e-30 2.95457690e-10 -2.95457690e-10] [ 3.61579185e-30 -2.95457690e-10 -2.95457690e-10] [-2.79402097e-30 2.95457690e-10 2.95457690e-10] [-4.27320855e-30 -2.95457690e-10 2.95457690e-10] [-2.95457690e-10 -2.33762383e-28 2.95457690e-10] [-2.95457690e-10 2.46212211e-28 -2.95457690e-10] [ 2.95457690e-10 -2.44239961e-28 2.95457690e-10] [ 2.95457690e-10 2.33885648e-28 -2.95457690e-10] [ 2.95457690e-10 -2.95457690e-10 2.38158857e-28] [-2.95457690e-10 -2.95457690e-10 2.45719149e-28] [ 2.95457690e-10 2.95457690e-10 -2.41117232e-28] [-2.95457690e-10 2.95457690e-10 -2.42267711e-28] [-6.57416699e-31 -6.68802605e-49 8.21770874e-31] [-3.45143767e-30 -1.97225010e-30 9.86125049e-31] [ 2.34204699e-30 6.57416699e-30 -3.28708350e-31] [-3.28708350e-31 1.16588743e-30 -1.31483340e-30] [ 1.23265631e-30 2.46531262e-30 -2.00640782e-48] [-1.29428913e-30 -6.57416699e-30 3.28708350e-30] [-1.31483340e-30 -4.27320855e-30 1.23265631e-30] [-6.57416699e-31 -3.74419355e-30 1.97225010e-30] [-3.28708350e-31 6.57416699e-31 2.95837515e-30] [ 3.28708350e-31 8.21770874e-32 -3.32817204e-30] [ 6.57416699e-30 -2.30095845e-30 -2.30095845e-30] [-1.31483340e-30 3.28708350e-31 -3.61579185e-30] [ 3.28708350e-31 2.62966680e-30 -2.62966680e-30] [ 1.06830214e-30 4.10885437e-30 -1.97225010e-30] [-1.31483340e-30 -6.40981282e-30 -1.80789592e-30] [-1.31483340e-30 -1.64354175e-31 1.64354175e-30] [-3.61579185e-30 6.98505243e-31 -1.64354175e-31] [-7.23158369e-30 6.57416699e-31 7.56029204e-30] [-3.78014602e-30 -2.87619806e-30 4.93062525e-30] [ 3.88286738e-30 -2.62966680e-30 1.97225010e-30] [-9.86125049e-31 8.18946037e-30 -9.86125049e-31] [ 3.28708350e-31 -8.54641709e-30 -1.64354175e-31] [-3.28708350e-31 -3.28708350e-31 2.30095845e-30] [-4.93062525e-31 9.86125049e-31 -1.31483340e-30]] stress = [5.32249660e-12 5.32249660e-12 5.32249660e-12 4.40248573e-28 1.31463774e-32 8.67320860e-49] energy per atom = -6.502871270024233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0