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 17:15:38 -624.021741 4.983131 BFGS: 1 17:15:38 -623.815990 3.037985 BFGS: 2 17:15:39 -624.804267 2.045157 BFGS: 3 17:15:40 -623.607145 6.932006 BFGS: 4 17:15:41 -625.222260 0.928154 BFGS: 5 17:15:43 -625.313029 0.323985 BFGS: 6 17:15:44 -625.388718 0.626078 BFGS: 7 17:15:45 -625.414263 0.300825 BFGS: 8 17:15:46 -625.435338 0.248540 BFGS: 9 17:15:47 -625.449428 0.236069 BFGS: 10 17:15:48 -625.476623 0.307466 BFGS: 11 17:15:49 -625.495913 0.264125 BFGS: 12 17:15:50 -625.512585 0.197458 BFGS: 13 17:15:51 -625.528090 0.194588 BFGS: 14 17:15:52 -625.546551 0.277425 BFGS: 15 17:15:53 -625.566608 0.283278 BFGS: 16 17:15:55 -625.585984 0.165831 BFGS: 17 17:15:56 -625.605535 0.150516 BFGS: 18 17:15:57 -625.626003 0.154026 BFGS: 19 17:15:57 -625.647445 0.244831 BFGS: 20 17:15:58 -625.669296 0.312246 BFGS: 21 17:15:59 -625.692979 0.327742 BFGS: 22 17:16:00 -625.715070 0.334368 BFGS: 23 17:16:01 -625.736224 0.329114 BFGS: 24 17:16:02 -625.756463 0.314440 BFGS: 25 17:16:03 -625.775552 0.290668 BFGS: 26 17:16:04 -625.793141 0.258369 BFGS: 27 17:16:04 -625.808800 0.217909 BFGS: 28 17:16:05 -625.822030 0.169581 BFGS: 29 17:16:06 -625.832244 0.113414 BFGS: 30 17:16:07 -625.839299 0.083436 BFGS: 31 17:16:07 -625.845106 0.057174 BFGS: 32 17:16:07 -625.847813 0.045442 BFGS: 33 17:16:08 -625.852438 0.051763 BFGS: 34 17:16:08 -625.853594 0.027034 BFGS: 35 17:16:09 -625.854320 0.029139 BFGS: 36 17:16:10 -625.854493 0.016571 BFGS: 37 17:16:11 -625.854718 0.009953 BFGS: 38 17:16:12 -625.854780 0.007315 BFGS: 39 17:16:13 -625.854770 0.004463 BFGS: 40 17:16:15 -625.854702 0.003849 BFGS: 41 17:16:15 -625.854607 0.004825 BFGS: 42 17:16:16 -625.854559 0.004917 BFGS: 43 17:16:18 -625.854569 0.004471 BFGS: 44 17:16:19 -625.854602 0.003956 BFGS: 45 17:16:20 -625.854637 0.003536 BFGS: 46 17:16:21 -625.854671 0.003193 BFGS: 47 17:16:23 -625.854709 0.002837 BFGS: 48 17:16:25 -625.854757 0.002973 BFGS: 49 17:16:26 -625.854813 0.002628 BFGS: 50 17:16:28 -625.854866 0.004477 BFGS: 51 17:16:30 -625.854889 0.006982 BFGS: 52 17:16:31 -625.854848 0.007620 BFGS: 53 17:16:32 -625.854771 0.004980 BFGS: 54 17:16:33 -625.854739 0.002557 BFGS: 55 17:16:34 -625.854752 0.000818 BFGS: 56 17:16:35 -625.854767 0.000172 BFGS: 57 17:16:36 -625.854773 0.000022 BFGS: 58 17:16:37 -625.854774 0.000005 BFGS: 59 17:16:38 -625.854774 0.000001 BFGS: 60 17:16:38 -625.854774 0.000000 BFGS: 61 17:16:39 -625.854774 0.000000 Minimization converged after 61 steps. Maximum force component: 2.227765023507595e-09 eV/Angstrom Maximum stress component: 2.87122919274025e-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 = [[9.43136203e-34 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 4.60188744e-32 8.75000000e-01] [2.50000000e-01 8.01363157e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [4.06941895e-33 7.50000000e-01 1.25000000e-01] [1.10220433e-32 4.24484445e-32 5.84935384e-02] [5.00000000e-01 5.00000000e-01 5.58493538e-01] [5.13937352e-33 5.00000000e-01 3.08493538e-01] [5.00000000e-01 5.11761620e-32 8.08493538e-01] [5.00000000e-01 8.13264590e-32 6.91506462e-01] [0.00000000e+00 5.00000000e-01 1.91506462e-01] [5.00000000e-01 5.00000000e-01 4.41506462e-01] [5.03139710e-33 5.55400208e-32 9.41506462e-01] [1.69712090e-33 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 4.40353022e-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 3.25305836e-32 2.71119346e-01] [2.83084882e-01 1.20997902e-32 2.71119346e-01] [2.16915118e-01 5.00000000e-01 7.71119346e-01] [2.16915118e-01 2.57864382e-32 4.78880654e-01] [2.83084882e-01 5.00000000e-01 9.78880654e-01] [5.00000000e-01 7.83084882e-01 2.28880654e-01] [0.00000000e+00 7.16915118e-01 7.28880654e-01] [0.00000000e+00 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 2.60721874e-32] [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 0.00000000e+00] [6.93477653e-01 1.93477653e-01 2.50000000e-01] [8.06522347e-01 3.06522347e-01 7.50000000e-01] [3.06522347e-01 6.93477653e-01 2.10952840e-32] [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 7.37888848e-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 5.39531631e-32 9.32351735e-01] [7.96944396e-01 3.01502970e-32 9.32351735e-01] [7.03055604e-01 5.00000000e-01 4.32351735e-01] [7.03055604e-01 3.25305836e-32 8.17648265e-01] [7.96944396e-01 5.00000000e-01 3.17648265e-01] [5.00000000e-01 2.96944396e-01 5.67648265e-01] [0.00000000e+00 2.03055604e-01 6.76482651e-02] [8.68332097e-33 2.96944396e-01 1.82351735e-01] [5.00000000e-01 2.03055604e-01 6.82351735e-01]] cellpar = Cell([[7.767521533924506, 3.407560559194656e-37, 1.3092675253319292e-39], [8.966123265978434e-38, 7.767521533924505, -9.100987932240146e-18], [-3.5246341122443845e-38, -3.1901379356902227e-17, 27.242937150130157]]) forces = [[-5.98388093e-31 -2.62508917e-68 -1.00862301e-70] [-9.57420948e-32 -9.80399051e-29 -1.89119815e-27] [ 2.22435685e-67 2.01326008e-46 -1.71927104e-28] [ 1.77838032e-66 -9.57420948e-32 -1.37541684e-27] [-4.90199525e-29 -3.35097332e-31 3.92624180e-49] [ 4.51778619e-67 5.98388093e-31 -3.43854209e-28] [-7.65936759e-31 -9.80399051e-29 1.14870617e-46] [-4.78710474e-32 1.61060806e-45 -1.37541684e-27] [-4.78710474e-32 1.46515835e-27 -1.25092045e-09] [-2.87226284e-31 1.46635513e-27 -1.25092045e-09] [-1.53187352e-30 1.46415306e-27 -1.25092045e-09] [-2.48929447e-30 1.46511048e-27 -1.25092045e-09] [ 4.78710474e-31 -1.46156803e-27 1.25092045e-09] [-2.87226284e-31 -1.46673810e-27 1.25092045e-09] [-1.91484190e-30 -1.46434455e-27 1.25092045e-09] [-3.06374703e-30 -1.46511048e-27 1.25092045e-09] [-2.29781028e-30 -8.17442005e-10 -1.62505639e-09] [-4.59562055e-30 8.17442005e-10 -1.62505639e-09] [ 8.17442005e-10 1.91289224e-27 -1.62505639e-09] [-8.17442005e-10 1.90140319e-27 -1.62505639e-09] [ 3.82968379e-31 -8.17442005e-10 1.62505639e-09] [ 1.53187352e-30 8.17442005e-10 1.62505639e-09] [-8.17442005e-10 -1.90370100e-27 1.62505639e-09] [ 8.17442005e-10 -1.90906256e-27 1.62505639e-09] [-8.17442005e-10 -1.90293507e-27 1.62505639e-09] [ 8.17442005e-10 -1.90370100e-27 1.62505639e-09] [ 8.17442005e-10 1.89527570e-27 -1.62505639e-09] [-8.17442005e-10 1.90293507e-27 -1.62505639e-09] [-2.29781028e-30 -8.17442005e-10 -1.62505639e-09] [-3.06374703e-30 8.17442005e-10 -1.62505639e-09] [-1.15382740e-47 -8.17442005e-10 1.62505639e-09] [ 1.34038933e-30 8.17442005e-10 1.62505639e-09] [-3.76555956e-10 -8.04674946e-10 -2.02893755e-09] [ 3.76555956e-10 8.04674946e-10 -2.02893755e-09] [ 8.04674946e-10 -3.76555956e-10 -2.02893755e-09] [-8.04674946e-10 3.76555956e-10 -2.02893755e-09] [ 3.76555956e-10 -8.04674946e-10 2.02893755e-09] [-3.76555956e-10 8.04674946e-10 2.02893755e-09] [-8.04674946e-10 -3.76555956e-10 2.02893755e-09] [ 8.04674946e-10 3.76555956e-10 2.02893755e-09] [ 3.76555956e-10 8.04674946e-10 2.02893755e-09] [-3.76555956e-10 -8.04674946e-10 2.02893755e-09] [-8.04674946e-10 3.76555956e-10 2.02893755e-09] [ 8.04674946e-10 -3.76555956e-10 2.02893755e-09] [-3.76555956e-10 8.04674946e-10 -2.02893755e-09] [ 3.76555956e-10 -8.04674946e-10 -2.02893755e-09] [ 8.04674946e-10 3.76555956e-10 -2.02893755e-09] [-8.04674946e-10 -3.76555956e-10 -2.02893755e-09] [-3.76555956e-10 -8.04674946e-10 -2.02893755e-09] [ 3.76555956e-10 8.04674946e-10 -2.02893755e-09] [ 8.04674946e-10 -3.76555956e-10 -2.02893755e-09] [-8.04674946e-10 3.76555956e-10 -2.02893755e-09] [ 3.76555956e-10 -8.04674946e-10 2.02893755e-09] [-3.76555956e-10 8.04674946e-10 2.02893755e-09] [-8.04674946e-10 -3.76555956e-10 2.02893755e-09] [ 8.04674946e-10 3.76555956e-10 2.02893755e-09] [ 3.76555956e-10 8.04674946e-10 2.02893755e-09] [-3.76555956e-10 -8.04674946e-10 2.02893755e-09] [-8.04674946e-10 3.76555956e-10 2.02893755e-09] [ 8.04674946e-10 -3.76555956e-10 2.02893755e-09] [-3.76555956e-10 8.04674946e-10 -2.02893755e-09] [ 3.76555956e-10 -8.04674946e-10 -2.02893755e-09] [ 8.04674946e-10 3.76555956e-10 -2.02893755e-09] [-8.04674946e-10 -3.76555956e-10 -2.02893755e-09] [ 2.22776502e-09 2.22776502e-09 -4.84526239e-27] [-2.22776502e-09 -2.22776502e-09 1.23479319e-27] [-2.22776502e-09 2.22776502e-09 -2.61021003e-27] [ 2.22776502e-09 -2.22776502e-09 1.23479319e-27] [-2.22776502e-09 2.22776502e-09 -3.29791845e-27] [ 2.22776502e-09 -2.22776502e-09 2.61021003e-27] [ 2.22776502e-09 2.22776502e-09 -4.67333528e-27] [-2.22776502e-09 -2.22776502e-09 8.90938982e-28] [-2.22776502e-09 -2.22776502e-09 3.98562686e-27] [ 2.22776502e-09 2.22776502e-09 -5.47084773e-28] [ 2.22776502e-09 -2.22776502e-09 1.75057450e-27] [-2.22776502e-09 2.22776502e-09 -2.95406424e-27] [ 2.22776502e-09 -2.22776502e-09 8.90938982e-28] [-2.22776502e-09 2.22776502e-09 -3.46984555e-27] [-2.22776502e-09 -2.22776502e-09 1.92250161e-27] [ 2.22776502e-09 2.22776502e-09 -1.23479319e-27] [ 8.42530434e-30 4.97331247e-10 8.46643059e-10] [ 4.59562055e-30 -4.97331247e-10 8.46643059e-10] [-4.97331247e-10 -9.93713723e-28 8.46643059e-10] [ 4.97331247e-10 -9.89764362e-28 8.46643059e-10] [-3.82968379e-30 4.97331247e-10 -8.46643059e-10] [ 3.82968379e-30 -4.97331247e-10 -8.46643059e-10] [ 4.97331247e-10 9.88352166e-28 -8.46643059e-10] [-4.97331247e-10 9.94479660e-28 -8.46643059e-10] [ 4.97331247e-10 9.89309587e-28 -8.46643059e-10] [-4.97331247e-10 9.86820293e-28 -8.46643059e-10] [-4.97331247e-10 -9.89309587e-28 8.46643059e-10] [ 4.97331247e-10 -9.88352166e-28 8.46643059e-10] [-1.53187352e-30 4.97331247e-10 8.46643059e-10] [ 5.36155731e-30 -4.97331247e-10 8.46643059e-10] [-5.36155731e-30 4.97331247e-10 -8.46643059e-10] [ 1.53187352e-30 -4.97331247e-10 -8.46643059e-10]] stress = [ 2.87122919e-11 2.87122919e-11 -2.31629399e-11 -1.28580146e-27 -5.96463705e-32 -3.31103869e-48] energy per atom = -6.4233139419107665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0