element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 15:07:03 -316.209593 0.4720 BFGS: 1 15:07:04 -316.259048 0.4166 BFGS: 2 15:07:04 -316.380219 0.3401 BFGS: 3 15:07:04 -316.397709 0.3477 BFGS: 4 15:07:04 -316.423133 0.3737 BFGS: 5 15:07:04 -316.451771 0.4088 BFGS: 6 15:07:04 -316.494982 0.4232 BFGS: 7 15:07:04 -316.539160 0.4221 BFGS: 8 15:07:04 -316.584399 0.4126 BFGS: 9 15:07:04 -316.630196 0.4154 BFGS: 10 15:07:04 -316.675945 0.4119 BFGS: 11 15:07:04 -316.721022 0.3954 BFGS: 12 15:07:04 -316.764862 0.3680 BFGS: 13 15:07:04 -316.807013 0.3317 BFGS: 14 15:07:04 -316.847197 0.3205 BFGS: 15 15:07:04 -316.886056 0.3203 BFGS: 16 15:07:04 -316.921519 0.3098 BFGS: 17 15:07:04 -316.956563 0.3105 BFGS: 18 15:07:04 -316.989341 0.2945 BFGS: 19 15:07:05 -317.022254 0.2915 BFGS: 20 15:07:05 -317.054574 0.2778 BFGS: 21 15:07:05 -317.087443 0.2668 BFGS: 22 15:07:05 -317.122239 0.2696 BFGS: 23 15:07:05 -317.157760 0.2887 BFGS: 24 15:07:05 -317.192262 0.3043 BFGS: 25 15:07:05 -317.229309 0.3146 BFGS: 26 15:07:05 -317.267608 0.3217 BFGS: 27 15:07:05 -317.307799 0.3248 BFGS: 28 15:07:06 -317.349878 0.3232 BFGS: 29 15:07:06 -317.393982 0.3142 BFGS: 30 15:07:06 -317.439465 0.3289 BFGS: 31 15:07:07 -317.484577 0.2724 BFGS: 32 15:07:07 -317.527975 0.2652 BFGS: 33 15:07:08 -317.547287 0.5986 BFGS: 34 15:07:09 -317.469146 1.6151 BFGS: 35 15:07:09 -317.548780 0.4582 BFGS: 36 15:07:09 -317.551477 0.1874 BFGS: 37 15:07:10 -317.550375 0.1259 BFGS: 38 15:07:10 -317.546171 0.0874 BFGS: 39 15:07:11 -317.542549 0.0944 BFGS: 40 15:07:11 -317.542700 0.0964 BFGS: 41 15:07:11 -317.545873 0.1069 BFGS: 42 15:07:12 -317.549047 0.1056 BFGS: 43 15:07:13 -317.556423 0.1007 BFGS: 44 15:07:13 -317.565327 0.0962 BFGS: 45 15:07:13 -317.568739 0.0959 BFGS: 46 15:07:14 -317.576109 0.0944 BFGS: 47 15:07:14 -317.582001 0.0965 BFGS: 48 15:07:15 -317.586933 0.0960 BFGS: 49 15:07:15 -317.591120 0.0932 BFGS: 50 15:07:15 -317.594627 0.0905 BFGS: 51 15:07:16 -317.597460 0.0876 BFGS: 52 15:07:16 -317.599597 0.0807 BFGS: 53 15:07:17 -317.601012 0.0703 BFGS: 54 15:07:17 -317.601681 0.0570 BFGS: 55 15:07:17 -317.601591 0.0422 BFGS: 56 15:07:18 -317.600747 0.0399 BFGS: 57 15:07:18 -317.599309 0.0362 BFGS: 58 15:07:19 -317.599333 0.0314 BFGS: 59 15:07:19 -317.600475 0.0200 BFGS: 60 15:07:20 -317.601682 0.0158 BFGS: 61 15:07:20 -317.602500 0.0161 BFGS: 62 15:07:20 -317.602764 0.0163 BFGS: 63 15:07:21 -317.603026 0.0165 BFGS: 64 15:07:21 -317.603229 0.0166 BFGS: 65 15:07:21 -317.603420 0.0164 BFGS: 66 15:07:22 -317.603564 0.0204 BFGS: 67 15:07:22 -317.603591 0.0246 BFGS: 68 15:07:23 -317.603381 0.0221 BFGS: 69 15:07:23 -317.603024 0.0116 BFGS: 70 15:07:23 -317.602866 0.0028 BFGS: 71 15:07:24 -317.602895 0.0004 BFGS: 72 15:07:24 -317.602923 0.0001 BFGS: 73 15:07:25 -317.602928 0.0000 BFGS: 74 15:07:25 -317.602930 0.0000 BFGS: 75 15:07:26 -317.602930 0.0000 BFGS: 76 15:07:26 -317.602930 0.0000 BFGS: 77 15:07:26 -317.602930 0.0000 BFGS: 78 15:07:27 -317.602930 0.0000 Minimization converged after 78 steps. Maximum force component: 2.547187761591058e-09 eV/Angstrom Maximum stress component: 4.761066002815216e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.52610974e-35] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.60673255e-35] [8.23338813e-01 8.58840431e-17 1.02828223e-36] [1.76661187e-01 5.00000000e-01 5.00000000e-01] [3.23338813e-01 5.00000000e-01 2.16621586e-36] [6.76661187e-01 8.58840431e-17 5.00000000e-01] [1.76661187e-01 8.58840431e-17 0.00000000e+00] [8.23338813e-01 5.00000000e-01 5.00000000e-01] [6.76661187e-01 5.00000000e-01 0.00000000e+00] [3.23338813e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.85795611e-01 2.50000000e-01] [7.50000000e-01 1.14204389e-01 7.50000000e-01] [7.50000000e-01 8.85795611e-01 2.50000000e-01] [2.50000000e-01 6.14204389e-01 7.50000000e-01] [7.50000000e-01 6.14204389e-01 7.50000000e-01] [2.50000000e-01 8.85795611e-01 2.50000000e-01] [2.50000000e-01 1.14204389e-01 7.50000000e-01] [7.50000000e-01 3.85795611e-01 2.50000000e-01] [1.00000000e+00 3.24560784e-01 3.79427150e-01] [1.00000000e+00 1.75439216e-01 8.79427150e-01] [1.00000000e+00 8.24560784e-01 1.20572850e-01] [1.00000000e+00 6.75439216e-01 6.20572850e-01] [5.00000000e-01 8.24560784e-01 3.79427150e-01] [5.00000000e-01 6.75439216e-01 8.79427150e-01] [5.00000000e-01 3.24560784e-01 1.20572850e-01] [5.00000000e-01 1.75439216e-01 6.20572850e-01] [6.69260352e-01 1.35485901e-01 5.92978353e-01] [3.30739648e-01 3.64514099e-01 9.29783532e-02] [3.30739648e-01 6.35485901e-01 9.07021647e-01] [6.69260352e-01 8.64514099e-01 4.07021647e-01] [1.69260352e-01 6.35485901e-01 5.92978353e-01] [8.30739648e-01 8.64514099e-01 9.29783532e-02] [8.30739648e-01 1.35485901e-01 9.07021647e-01] [1.69260352e-01 3.64514099e-01 4.07021647e-01] [3.30739648e-01 8.64514099e-01 4.07021647e-01] [6.69260352e-01 6.35485901e-01 9.07021647e-01] [6.69260352e-01 3.64514099e-01 9.29783532e-02] [3.30739648e-01 1.35485901e-01 5.92978353e-01] [8.30739648e-01 3.64514099e-01 4.07021647e-01] [1.69260352e-01 1.35485901e-01 9.07021647e-01] [1.69260352e-01 8.64514099e-01 9.29783532e-02] [8.30739648e-01 6.35485901e-01 5.92978353e-01]] cellpar = Cell([[8.9558027483962, -2.1480590994731494e-36, 0.0], [1.2431510779614122e-35, 9.902135516491173, 0.0], [0.0, 0.0, 8.820063502332319]]) forces = [[-4.52152490e-28 4.37438825e-28 1.11324852e-28] [-4.52152490e-28 2.49965043e-28 -6.67949115e-28] [-5.08671552e-28 -4.99930086e-28 0.00000000e+00] [ 2.82595307e-28 -4.99930086e-28 4.45299410e-28] [ 1.13038123e-28 -4.99930086e-28 0.00000000e+00] [ 2.47270893e-28 4.99930086e-28 0.00000000e+00] [ 3.53042382e-64 2.81210673e-28 -4.45299410e-28] [ 4.52152490e-28 -3.74947564e-28 3.89636984e-28] [-5.05232848e-10 1.21180652e-46 1.39156066e-29] [ 5.05232848e-10 -3.90570379e-30 -3.47890164e-30] [-5.05232848e-10 1.21180652e-46 5.21835246e-30] [ 5.05232848e-10 -7.81140759e-30 0.00000000e+00] [ 5.05232848e-10 -7.81140759e-30 0.00000000e+00] [-5.05232848e-10 3.90570379e-30 3.47890164e-30] [ 5.05232848e-10 -7.81140759e-30 1.73945082e-30] [-5.05232848e-10 1.21180652e-46 0.00000000e+00] [-8.83110333e-31 1.24031363e-10 -1.73945082e-30] [-8.83110333e-31 -1.24031363e-10 1.04367049e-29] [ 1.55713606e-46 1.24031363e-10 5.21835246e-30] [-1.49024869e-30 -1.24031363e-10 -3.26147029e-31] [-1.55713606e-46 -1.24031363e-10 -1.73945082e-30] [ 1.76622067e-30 1.24031363e-10 -6.95780328e-30] [ 1.15908231e-30 -1.24031363e-10 1.73945082e-30] [ 4.41555166e-31 1.24031363e-10 0.00000000e+00] [-7.06488266e-30 -1.32657781e-09 -8.21695126e-10] [ 7.06488266e-30 1.32657781e-09 -8.21695126e-10] [-7.06488266e-30 -1.32657781e-09 8.21695126e-10] [ 1.66543534e-45 1.32657781e-09 8.21695126e-10] [-7.06488266e-30 -1.32657781e-09 -8.21695126e-10] [ 3.53244133e-30 1.32657781e-09 -8.21695126e-10] [-7.06488266e-30 -1.32657781e-09 8.21695126e-10] [ 3.53244133e-30 1.32657781e-09 8.21695126e-10] [-2.54718776e-09 -6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 -6.85595541e-10 1.35050914e-09] [-2.54718776e-09 6.85595541e-10 1.35050914e-09] [-2.54718776e-09 -6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 -6.85595541e-10 1.35050914e-09] [-2.54718776e-09 6.85595541e-10 1.35050914e-09] [ 2.54718776e-09 6.85595541e-10 1.35050914e-09] [-2.54718776e-09 -6.85595541e-10 1.35050914e-09] [-2.54718776e-09 6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 -6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 6.85595541e-10 1.35050914e-09] [-2.54718776e-09 -6.85595541e-10 1.35050914e-09] [-2.54718776e-09 6.85595541e-10 -1.35050914e-09] [ 2.54718776e-09 -6.85595541e-10 -1.35050914e-09]] stress = [ 4.76106600e-11 -1.55979091e-11 -3.95849177e-11 0.00000000e+00 0.00000000e+00 4.55446123e-30] energy per atom = -6.520714600387401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0