element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 15:08:25 -624.021741 4.983131 BFGS: 1 15:08:26 -623.815990 3.037985 BFGS: 2 15:08:28 -624.804267 2.045157 BFGS: 3 15:08:28 -623.607145 6.932006 BFGS: 4 15:08:29 -625.222260 0.928154 BFGS: 5 15:08:31 -625.313029 0.323985 BFGS: 6 15:08:32 -625.388718 0.626078 BFGS: 7 15:08:33 -625.414263 0.300825 BFGS: 8 15:08:34 -625.435338 0.248540 BFGS: 9 15:08:36 -625.449428 0.236069 BFGS: 10 15:08:39 -625.476623 0.307466 BFGS: 11 15:08:40 -625.495913 0.264125 BFGS: 12 15:08:42 -625.512585 0.197458 BFGS: 13 15:08:44 -625.528090 0.194588 BFGS: 14 15:08:45 -625.546551 0.277425 BFGS: 15 15:08:46 -625.566608 0.283278 BFGS: 16 15:08:47 -625.585984 0.165831 BFGS: 17 15:08:48 -625.605535 0.150516 BFGS: 18 15:08:50 -625.626003 0.154026 BFGS: 19 15:08:51 -625.647445 0.244831 BFGS: 20 15:08:52 -625.669296 0.312246 BFGS: 21 15:08:53 -625.692979 0.327742 BFGS: 22 15:08:54 -625.715070 0.334368 BFGS: 23 15:08:55 -625.736224 0.329114 BFGS: 24 15:08:57 -625.756463 0.314440 BFGS: 25 15:08:58 -625.775552 0.290668 BFGS: 26 15:08:59 -625.793141 0.258369 BFGS: 27 15:09:00 -625.808800 0.217909 BFGS: 28 15:09:02 -625.822030 0.169581 BFGS: 29 15:09:02 -625.832244 0.113414 BFGS: 30 15:09:03 -625.839299 0.083436 BFGS: 31 15:09:03 -625.845106 0.057174 BFGS: 32 15:09:04 -625.847813 0.045442 BFGS: 33 15:09:04 -625.852438 0.051763 BFGS: 34 15:09:05 -625.853594 0.027034 BFGS: 35 15:09:05 -625.854320 0.029139 BFGS: 36 15:09:05 -625.854493 0.016571 BFGS: 37 15:09:06 -625.854718 0.009953 BFGS: 38 15:09:06 -625.854780 0.007315 BFGS: 39 15:09:06 -625.854770 0.004463 BFGS: 40 15:09:07 -625.854702 0.003849 BFGS: 41 15:09:07 -625.854607 0.004825 BFGS: 42 15:09:08 -625.854559 0.004917 BFGS: 43 15:09:09 -625.854569 0.004471 BFGS: 44 15:09:09 -625.854602 0.003956 BFGS: 45 15:09:10 -625.854637 0.003536 BFGS: 46 15:09:10 -625.854671 0.003193 BFGS: 47 15:09:11 -625.854709 0.002837 BFGS: 48 15:09:11 -625.854757 0.002973 BFGS: 49 15:09:12 -625.854813 0.002628 BFGS: 50 15:09:12 -625.854866 0.004477 BFGS: 51 15:09:13 -625.854889 0.006982 BFGS: 52 15:09:13 -625.854848 0.007620 BFGS: 53 15:09:13 -625.854771 0.004980 BFGS: 54 15:09:14 -625.854739 0.002557 BFGS: 55 15:09:14 -625.854752 0.000818 BFGS: 56 15:09:14 -625.854767 0.000172 BFGS: 57 15:09:15 -625.854773 0.000022 BFGS: 58 15:09:15 -625.854774 0.000005 BFGS: 59 15:09:15 -625.854774 0.000001 BFGS: 60 15:09:16 -625.854774 0.000000 BFGS: 61 15:09:16 -625.854774 0.000000 Minimization converged after 61 steps. Maximum force component: 2.7377540836249676e-09 eV/Angstrom Maximum stress component: 8.81794757684292e-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', '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 = [[2.07757808e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 6.03005940e-32 8.75000000e-01] [2.50000000e-01 6.20858090e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [4.74232627e-33 7.50000000e-01 1.25000000e-01] [5.20269514e-33 1.54346710e-32 5.84935384e-02] [5.00000000e-01 5.00000000e-01 5.58493538e-01] [5.26818815e-33 5.00000000e-01 3.08493538e-01] [5.00000000e-01 4.14566584e-32 8.08493538e-01] [5.00000000e-01 4.76057321e-32 6.91506462e-01] [0.00000000e+00 5.00000000e-01 1.91506462e-01] [5.00000000e-01 5.00000000e-01 4.41506462e-01] [0.00000000e+00 5.47465919e-32 9.41506462e-01] [0.00000000e+00 2.83084882e-01 7.28880654e-01] [5.00000000e-01 2.16915118e-01 2.28880654e-01] [7.16915118e-01 5.00000000e-01 9.78880654e-01] [7.83084882e-01 1.75546137e-32 4.78880654e-01] [5.00000000e-01 2.83084882e-01 2.11193465e-02] [0.00000000e+00 2.16915118e-01 5.21119346e-01] [7.83084882e-01 5.00000000e-01 7.71119346e-01] [7.16915118e-01 2.82163141e-32 2.71119346e-01] [2.83084882e-01 2.29102586e-32 2.71119346e-01] [2.16915118e-01 5.00000000e-01 7.71119346e-01] [2.16915118e-01 1.72570779e-32 4.78880654e-01] [2.83084882e-01 5.00000000e-01 9.78880654e-01] [5.00000000e-01 7.83084882e-01 2.28880654e-01] [1.06420414e-32 7.16915118e-01 7.28880654e-01] [5.02401697e-33 7.83084882e-01 5.21119346e-01] [5.00000000e-01 7.16915118e-01 2.11193465e-02] [3.28811986e-01 7.80435014e-01 5.43584957e-01] [1.71188014e-01 7.19564986e-01 4.35849571e-02] [2.19564986e-01 8.28811986e-01 7.93584957e-01] [2.80435014e-01 6.71188014e-01 2.93584957e-01] [1.71188014e-01 7.80435014e-01 2.06415043e-01] [3.28811986e-01 7.19564986e-01 7.06415043e-01] [2.80435014e-01 8.28811986e-01 9.56415043e-01] [2.19564986e-01 6.71188014e-01 4.56415043e-01] [6.71188014e-01 7.19564986e-01 7.06415043e-01] [8.28811986e-01 7.80435014e-01 2.06415043e-01] [7.80435014e-01 6.71188014e-01 4.56415043e-01] [7.19564986e-01 8.28811986e-01 9.56415043e-01] [8.28811986e-01 7.19564986e-01 4.35849571e-02] [6.71188014e-01 7.80435014e-01 5.43584957e-01] [7.19564986e-01 6.71188014e-01 2.93584957e-01] [7.80435014e-01 8.28811986e-01 7.93584957e-01] [8.28811986e-01 2.80435014e-01 4.35849571e-02] [6.71188014e-01 2.19564986e-01 5.43584957e-01] [7.19564986e-01 3.28811986e-01 2.93584957e-01] [7.80435014e-01 1.71188014e-01 7.93584957e-01] [6.71188014e-01 2.80435014e-01 7.06415043e-01] [8.28811986e-01 2.19564986e-01 2.06415043e-01] [7.80435014e-01 3.28811986e-01 4.56415043e-01] [7.19564986e-01 1.71188014e-01 9.56415043e-01] [1.71188014e-01 2.19564986e-01 2.06415043e-01] [3.28811986e-01 2.80435014e-01 7.06415043e-01] [2.80435014e-01 1.71188014e-01 9.56415043e-01] [2.19564986e-01 3.28811986e-01 4.56415043e-01] [3.28811986e-01 2.19564986e-01 5.43584957e-01] [1.71188014e-01 2.80435014e-01 4.35849571e-02] [2.19564986e-01 1.71188014e-01 7.93584957e-01] [2.80435014e-01 3.28811986e-01 2.93584957e-01] [3.06522347e-01 3.06522347e-01 0.00000000e+00] [1.93477653e-01 1.93477653e-01 5.00000000e-01] [6.93477653e-01 8.06522347e-01 2.50000000e-01] [8.06522347e-01 6.93477653e-01 7.50000000e-01] [1.93477653e-01 3.06522347e-01 7.50000000e-01] [3.06522347e-01 1.93477653e-01 2.50000000e-01] [8.06522347e-01 8.06522347e-01 5.00000000e-01] [6.93477653e-01 6.93477653e-01 2.38099586e-32] [6.93477653e-01 1.93477653e-01 2.50000000e-01] [8.06522347e-01 3.06522347e-01 7.50000000e-01] [3.06522347e-01 6.93477653e-01 0.00000000e+00] [1.93477653e-01 8.06522347e-01 5.00000000e-01] [8.06522347e-01 1.93477653e-01 5.00000000e-01] [6.93477653e-01 3.06522347e-01 0.00000000e+00] [1.93477653e-01 6.93477653e-01 7.50000000e-01] [3.06522347e-01 8.06522347e-01 2.50000000e-01] [0.00000000e+00 7.96944396e-01 6.76482651e-02] [5.00000000e-01 7.03055604e-01 5.67648265e-01] [2.03055604e-01 5.00000000e-01 3.17648265e-01] [2.96944396e-01 4.83991610e-32 8.17648265e-01] [5.00000000e-01 7.96944396e-01 6.82351735e-01] [0.00000000e+00 7.03055604e-01 1.82351735e-01] [2.96944396e-01 5.00000000e-01 4.32351735e-01] [2.03055604e-01 5.01843759e-32 9.32351735e-01] [7.96944396e-01 5.63334497e-32 9.32351735e-01] [7.03055604e-01 5.00000000e-01 4.32351735e-01] [7.03055604e-01 1.84472212e-32 8.17648265e-01] [7.96944396e-01 5.00000000e-01 3.17648265e-01] [5.00000000e-01 2.96944396e-01 5.67648265e-01] [1.31095688e-32 2.03055604e-01 6.76482651e-02] [1.30615156e-32 2.96944396e-01 1.82351735e-01] [5.00000000e-01 2.03055604e-01 6.82351735e-01]] cellpar = Cell([[7.767521533821271, -8.571445438999495e-37, 4.262244392354363e-37], [3.053074826747799e-36, 7.767521533821271, 3.120692987431417e-18], [1.677896668711635e-37, 1.0938603713514162e-17, 27.24293714983]]) forces = [[ 4.54774950e-31 -1.17647886e-27 -4.72664197e-46] [ 1.31645380e-31 -1.96079810e-28 -2.75083367e-27] [ 1.17647886e-27 -4.78710474e-31 -1.92327554e-49] [ 1.47059858e-28 -4.78710474e-31 -1.92327554e-49] [-7.84319241e-28 -9.57420948e-32 -3.84655109e-50] [-3.76320527e-68 -9.57420948e-32 -3.84655109e-50] [ 4.30839427e-31 -7.84319241e-28 -3.15109465e-46] [-1.31645380e-31 1.45270430e-68 -7.22373001e-69] [-9.57420948e-32 -7.21825942e-28 -1.80297612e-09] [-9.57420948e-32 -7.26457466e-28 -1.80297612e-09] [ 9.81356472e-31 -7.23166331e-28 -1.80297612e-09] [ 5.74452569e-31 -7.24793947e-28 -1.80297612e-09] [ 1.11045575e-47 7.25655626e-28 1.80297612e-09] [-2.39355237e-32 7.21251489e-28 1.80297612e-09] [ 7.65936759e-31 7.24075881e-28 1.80297612e-09] [ 7.65936759e-31 7.24506720e-28 1.80297612e-09] [-5.67450930e-46 -1.40160041e-09 -2.68594523e-09] [ 1.53187352e-30 1.40160041e-09 -2.68594523e-09] [ 1.40160041e-09 -1.07616485e-27 -2.68594523e-09] [-1.40160041e-09 -1.07922860e-27 -2.68594523e-09] [ 7.65936759e-31 -1.40160041e-09 2.68594523e-09] [-7.65936759e-31 1.40160041e-09 2.68594523e-09] [-1.40160041e-09 1.07654782e-27 2.68594523e-09] [ 1.40160041e-09 1.08076047e-27 2.68594523e-09] [-1.40160041e-09 1.07846266e-27 2.68594523e-09] [ 1.40160041e-09 1.07999453e-27 2.68594523e-09] [ 1.40160041e-09 -1.07846266e-27 -2.68594523e-09] [-1.40160041e-09 -1.07922860e-27 -2.68594523e-09] [-5.67450930e-46 -1.40160041e-09 -2.68594523e-09] [ 9.57420948e-31 1.40160041e-09 -2.68594523e-09] [ 7.65936759e-31 -1.40160041e-09 2.68594523e-09] [-7.65936759e-31 1.40160041e-09 2.68594523e-09] [-4.18059072e-10 -6.26474549e-10 -1.13299365e-09] [ 4.18059072e-10 6.26474549e-10 -1.13299365e-09] [ 6.26474549e-10 -4.18059072e-10 -1.13299365e-09] [-6.26474549e-10 4.18059072e-10 -1.13299365e-09] [ 4.18059072e-10 -6.26474549e-10 1.13299365e-09] [-4.18059072e-10 6.26474549e-10 1.13299365e-09] [-6.26474549e-10 -4.18059072e-10 1.13299365e-09] [ 6.26474549e-10 4.18059072e-10 1.13299365e-09] [ 4.18059072e-10 6.26474549e-10 1.13299365e-09] [-4.18059072e-10 -6.26474549e-10 1.13299365e-09] [-6.26474549e-10 4.18059072e-10 1.13299365e-09] [ 6.26474549e-10 -4.18059072e-10 1.13299365e-09] [-4.18059072e-10 6.26474549e-10 -1.13299365e-09] [ 4.18059072e-10 -6.26474549e-10 -1.13299365e-09] [ 6.26474549e-10 4.18059072e-10 -1.13299365e-09] [-6.26474549e-10 -4.18059072e-10 -1.13299365e-09] [-4.18059072e-10 -6.26474549e-10 -1.13299365e-09] [ 4.18059072e-10 6.26474549e-10 -1.13299365e-09] [ 6.26474549e-10 -4.18059072e-10 -1.13299365e-09] [-6.26474549e-10 4.18059072e-10 -1.13299365e-09] [ 4.18059072e-10 -6.26474549e-10 1.13299365e-09] [-4.18059072e-10 6.26474549e-10 1.13299365e-09] [-6.26474549e-10 -4.18059072e-10 1.13299365e-09] [ 6.26474549e-10 4.18059072e-10 1.13299365e-09] [ 4.18059072e-10 6.26474549e-10 1.13299365e-09] [-4.18059072e-10 -6.26474549e-10 1.13299365e-09] [-6.26474549e-10 4.18059072e-10 1.13299365e-09] [ 6.26474549e-10 -4.18059072e-10 1.13299365e-09] [-4.18059072e-10 6.26474549e-10 -1.13299365e-09] [ 4.18059072e-10 -6.26474549e-10 -1.13299365e-09] [ 6.26474549e-10 4.18059072e-10 -1.13299365e-09] [-6.26474549e-10 -4.18059072e-10 -1.13299365e-09] [ 2.73775408e-09 2.73775408e-09 1.09992485e-27] [-2.73775408e-09 -2.73775408e-09 -1.09992485e-27] [-2.73775408e-09 2.73775408e-09 2.47534169e-27] [ 2.73775408e-09 -2.73775408e-09 3.02632566e-27] [-2.73775408e-09 2.73775408e-09 5.22617536e-27] [ 2.73775408e-09 -2.73775408e-09 -1.09992485e-27] [ 2.73775408e-09 2.73775408e-09 1.09992485e-27] [-2.73775408e-09 -2.73775408e-09 -1.09992485e-27] [-2.73775408e-09 -2.73775408e-09 2.75491984e-28] [ 2.73775408e-09 2.73775408e-09 -2.75491984e-28] [ 2.73775408e-09 -2.73775408e-09 -1.09992485e-27] [-2.73775408e-09 2.73775408e-09 1.09992485e-27] [ 2.73775408e-09 -2.73775408e-09 -1.09992485e-27] [-2.73775408e-09 2.73775408e-09 1.09992485e-27] [-2.73775408e-09 -2.73775408e-09 -2.47534169e-27] [ 2.73775408e-09 2.73775408e-09 3.85075852e-27] [-1.04519633e-46 -2.82120793e-10 1.03422030e-09] [-1.53187352e-30 2.82120793e-10 1.03422030e-09] [ 2.82120793e-10 4.16792752e-28 1.03422030e-09] [-2.82120793e-10 4.16792752e-28 1.03422030e-09] [-1.53187352e-30 -2.82120793e-10 -1.03422030e-09] [ 1.04519633e-46 2.82120793e-10 -1.03422030e-09] [-2.82120793e-10 -4.15739589e-28 -1.03422030e-09] [ 2.82120793e-10 -4.16026816e-28 -1.03422030e-09] [-2.82120793e-10 -4.15260879e-28 -1.03422030e-09] [ 2.82120793e-10 -4.15069395e-28 -1.03422030e-09] [ 2.82120793e-10 4.12963069e-28 1.03422030e-09] [-2.82120793e-10 4.15260879e-28 1.03422030e-09] [-1.04519633e-46 -2.82120793e-10 1.03422030e-09] [-1.53187352e-30 2.82120793e-10 1.03422030e-09] [-7.65936759e-31 -2.82120793e-10 -1.03422030e-09] [ 1.04519633e-46 2.82120793e-10 -1.03422030e-09]] stress = [-3.78491160e-11 -3.78491160e-11 -8.81794758e-11 6.09331659e-27 2.38585482e-31 -1.32441548e-47] energy per atom = -6.4233139418573515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0