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 15:07:05 -316.209593 0.472009 BFGS: 1 15:07:05 -316.259048 0.416553 BFGS: 2 15:07:05 -316.380219 0.340124 BFGS: 3 15:07:05 -316.397709 0.347682 BFGS: 4 15:07:05 -316.423133 0.373677 BFGS: 5 15:07:05 -316.451771 0.408792 BFGS: 6 15:07:05 -316.494982 0.423238 BFGS: 7 15:07:05 -316.539159 0.422094 BFGS: 8 15:07:05 -316.584399 0.412615 BFGS: 9 15:07:05 -316.630196 0.415383 BFGS: 10 15:07:06 -316.675945 0.411870 BFGS: 11 15:07:06 -316.721022 0.395424 BFGS: 12 15:07:07 -316.764862 0.368029 BFGS: 13 15:07:07 -316.807013 0.331689 BFGS: 14 15:07:08 -316.847197 0.320512 BFGS: 15 15:07:09 -316.886056 0.320307 BFGS: 16 15:07:09 -316.921519 0.309813 BFGS: 17 15:07:10 -316.956563 0.310528 BFGS: 18 15:07:10 -316.989341 0.294501 BFGS: 19 15:07:10 -317.022254 0.291476 BFGS: 20 15:07:10 -317.054574 0.277840 BFGS: 21 15:07:10 -317.087443 0.266768 BFGS: 22 15:07:10 -317.122239 0.269601 BFGS: 23 15:07:10 -317.157760 0.288701 BFGS: 24 15:07:11 -317.192262 0.304342 BFGS: 25 15:07:11 -317.229309 0.314625 BFGS: 26 15:07:11 -317.267608 0.321723 BFGS: 27 15:07:11 -317.307799 0.324799 BFGS: 28 15:07:11 -317.349878 0.323172 BFGS: 29 15:07:11 -317.393982 0.314228 BFGS: 30 15:07:11 -317.439465 0.328879 BFGS: 31 15:07:11 -317.484577 0.272408 BFGS: 32 15:07:11 -317.527975 0.265154 BFGS: 33 15:07:11 -317.547287 0.598626 BFGS: 34 15:07:11 -317.469146 1.615051 BFGS: 35 15:07:11 -317.548780 0.458179 BFGS: 36 15:07:11 -317.551477 0.187391 BFGS: 37 15:07:11 -317.550375 0.125919 BFGS: 38 15:07:11 -317.546171 0.087443 BFGS: 39 15:07:11 -317.542549 0.094398 BFGS: 40 15:07:11 -317.542700 0.096356 BFGS: 41 15:07:11 -317.545873 0.106931 BFGS: 42 15:07:11 -317.549047 0.105578 BFGS: 43 15:07:12 -317.556423 0.100662 BFGS: 44 15:07:12 -317.565327 0.096174 BFGS: 45 15:07:12 -317.568739 0.095867 BFGS: 46 15:07:12 -317.576110 0.094403 BFGS: 47 15:07:12 -317.582001 0.096494 BFGS: 48 15:07:12 -317.586933 0.095952 BFGS: 49 15:07:12 -317.591120 0.093178 BFGS: 50 15:07:12 -317.594627 0.090458 BFGS: 51 15:07:12 -317.597460 0.087605 BFGS: 52 15:07:12 -317.599597 0.080683 BFGS: 53 15:07:12 -317.601012 0.070350 BFGS: 54 15:07:12 -317.601681 0.057040 BFGS: 55 15:07:12 -317.601591 0.042153 BFGS: 56 15:07:12 -317.600747 0.039898 BFGS: 57 15:07:12 -317.599309 0.036221 BFGS: 58 15:07:12 -317.599333 0.031412 BFGS: 59 15:07:13 -317.600475 0.020013 BFGS: 60 15:07:13 -317.601682 0.015790 BFGS: 61 15:07:13 -317.602500 0.016120 BFGS: 62 15:07:13 -317.602764 0.016296 BFGS: 63 15:07:13 -317.603026 0.016520 BFGS: 64 15:07:13 -317.603229 0.016625 BFGS: 65 15:07:13 -317.603420 0.016439 BFGS: 66 15:07:13 -317.603564 0.020404 BFGS: 67 15:07:13 -317.603591 0.024577 BFGS: 68 15:07:13 -317.603381 0.022054 BFGS: 69 15:07:13 -317.603024 0.011648 BFGS: 70 15:07:13 -317.602866 0.002791 BFGS: 71 15:07:13 -317.602895 0.000354 BFGS: 72 15:07:14 -317.602923 0.000117 BFGS: 73 15:07:14 -317.602928 0.000023 BFGS: 74 15:07:14 -317.602930 0.000003 BFGS: 75 15:07:14 -317.602930 0.000000 BFGS: 76 15:07:14 -317.602930 0.000000 BFGS: 77 15:07:14 -317.602930 0.000000 BFGS: 78 15:07:14 -317.602930 0.000000 Minimization converged after 78 steps. Maximum force component: 2.5517678089887677e-09 eV/Angstrom Maximum stress component: 4.6978154789044836e-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 7.68549232e-34] [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 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.64377191e-34] [8.23338813e-01 8.58840431e-17 2.30644266e-37] [1.76661187e-01 5.00000000e-01 5.00000000e-01] [3.23338813e-01 5.00000000e-01 0.00000000e+00] [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([[8.955802748396005, -4.648640937527748e-37, 0.0], [7.945624651290718e-37, 9.902135516491985, 0.0], [0.0, 0.0, 8.820063502332241]]) forces = [[-6.78228736e-28 2.49965043e-28 -4.45299410e-28] [-2.26076245e-28 1.74975530e-27 7.79273967e-28] [ 9.04304981e-28 2.49965043e-28 0.00000000e+00] [-4.52152490e-28 2.12470286e-27 -7.23611541e-28] [ 6.21709674e-28 6.87403868e-28 3.40932361e-28] [-4.52152490e-28 2.49965043e-28 -8.90598820e-28] [-1.13038123e-27 2.49965043e-28 -1.33589823e-27] [-9.04304981e-28 -8.43632019e-28 4.45299410e-28] [-5.06126967e-10 2.62712635e-47 -3.47890164e-30] [ 5.06126967e-10 -2.62712635e-47 1.73945082e-30] [-5.06126967e-10 2.62712635e-47 -3.47890164e-30] [ 5.06126967e-10 -2.62712635e-47 0.00000000e+00] [ 5.06126967e-10 -2.62712635e-47 -3.47890164e-30] [-5.06126967e-10 2.62712635e-47 0.00000000e+00] [ 5.06126967e-10 -2.62712635e-47 -3.47890164e-30] [-5.06126967e-10 2.62712635e-47 1.73945082e-30] [ 1.00892346e-47 1.25735827e-10 0.00000000e+00] [-1.00892346e-47 -1.25735827e-10 0.00000000e+00] [ 1.00892346e-47 1.25735827e-10 0.00000000e+00] [ 8.83110333e-31 -1.25735827e-10 -1.73945082e-30] [-1.00892346e-47 -1.25735827e-10 -1.73945082e-30] [ 1.00892346e-47 1.25735827e-10 0.00000000e+00] [-1.00892346e-47 -1.25735827e-10 0.00000000e+00] [-1.76622067e-30 1.25735827e-10 1.73945082e-30] [ 5.29866200e-30 -1.32975663e-09 -8.23072292e-10] [-4.85710683e-30 1.32975663e-09 -8.23072292e-10] [ 1.37985990e-30 -1.32975663e-09 8.23072292e-10] [ 8.83110333e-31 1.32975663e-09 8.23072292e-10] [ 3.53244133e-30 -1.32975663e-09 -8.23072292e-10] [ 1.76622067e-30 1.32975663e-09 -8.23072292e-10] [ 3.53244133e-30 -1.32975663e-09 8.23072292e-10] [ 3.53244133e-30 1.32975663e-09 8.23072292e-10] [-2.55176781e-09 -7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 -7.05550980e-10 1.33615438e-09] [-2.55176781e-09 7.05550980e-10 1.33615438e-09] [-2.55176781e-09 -7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 -7.05550980e-10 1.33615438e-09] [-2.55176781e-09 7.05550980e-10 1.33615438e-09] [ 2.55176781e-09 7.05550980e-10 1.33615438e-09] [-2.55176781e-09 -7.05550980e-10 1.33615438e-09] [-2.55176781e-09 7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 -7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 7.05550980e-10 1.33615438e-09] [-2.55176781e-09 -7.05550980e-10 1.33615438e-09] [-2.55176781e-09 7.05550980e-10 -1.33615438e-09] [ 2.55176781e-09 -7.05550980e-10 -1.33615438e-09]] stress = [ 4.69781548e-11 -1.62335436e-11 -4.00038571e-11 0.00000000e+00 0.00000000e+00 2.27723061e-30] energy per atom = -6.520714600279381 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0