element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 11:23:48 -222.925031 3.7410 BFGS: 1 11:23:49 -221.653583 35.2946 BFGS: 2 11:23:49 -224.041241 3.1877 BFGS: 3 11:23:49 -224.487721 3.1331 BFGS: 4 11:23:50 -225.427696 2.6262 BFGS: 5 11:23:50 -226.019959 2.2898 BFGS: 6 11:23:50 -226.520192 0.7688 BFGS: 7 11:23:50 -226.537673 7.9499 BFGS: 8 11:23:50 -226.708440 0.5922 BFGS: 9 11:23:50 -226.737639 0.5138 BFGS: 10 11:23:51 -226.797311 0.3399 BFGS: 11 11:23:51 -226.831185 0.5259 BFGS: 12 11:23:51 -226.857914 0.4889 BFGS: 13 11:23:51 -226.916362 0.5883 BFGS: 14 11:23:51 -226.970011 0.6057 BFGS: 15 11:23:51 -227.003345 0.3917 BFGS: 16 11:23:51 -227.012346 0.2641 BFGS: 17 11:23:51 -227.034030 0.3033 BFGS: 18 11:23:51 -227.055873 0.5963 BFGS: 19 11:23:51 -227.075965 0.8930 BFGS: 20 11:23:51 -227.098710 0.9952 BFGS: 21 11:23:51 -227.120814 0.9359 BFGS: 22 11:23:52 -227.142202 0.8003 BFGS: 23 11:23:52 -227.163141 0.6447 BFGS: 24 11:23:52 -227.183788 0.4946 BFGS: 25 11:23:52 -227.204080 0.4018 BFGS: 26 11:23:52 -227.223701 0.3783 BFGS: 27 11:23:52 -227.241695 0.3533 BFGS: 28 11:23:52 -227.257148 0.3271 BFGS: 29 11:23:52 -227.269487 0.2990 BFGS: 30 11:23:52 -227.278369 0.2683 BFGS: 31 11:23:52 -227.284036 0.2367 BFGS: 32 11:23:52 -227.288226 0.2166 BFGS: 33 11:23:52 -227.299170 0.1867 BFGS: 34 11:23:52 -227.311015 0.2268 BFGS: 35 11:23:52 -227.323058 0.2421 BFGS: 36 11:23:52 -227.334671 0.2418 BFGS: 37 11:23:52 -227.345556 0.2325 BFGS: 38 11:23:52 -227.355613 0.2182 BFGS: 39 11:23:53 -227.364827 0.2387 BFGS: 40 11:23:53 -227.373196 0.2661 BFGS: 41 11:23:53 -227.380622 0.2778 BFGS: 42 11:23:53 -227.387247 0.2736 BFGS: 43 11:23:53 -227.392912 0.2548 BFGS: 44 11:23:53 -227.397565 0.2232 BFGS: 45 11:23:53 -227.401147 0.1805 BFGS: 46 11:23:53 -227.403594 0.1274 BFGS: 47 11:23:54 -227.404834 0.0632 BFGS: 48 11:23:54 -227.404958 0.0225 BFGS: 49 11:23:54 -227.404938 0.0123 BFGS: 50 11:23:54 -227.404834 0.0131 BFGS: 51 11:23:54 -227.404813 0.0137 BFGS: 52 11:23:54 -227.404796 0.0088 BFGS: 53 11:23:54 -227.404799 0.0036 BFGS: 54 11:23:54 -227.404807 0.0008 BFGS: 55 11:23:55 -227.404810 0.0006 BFGS: 56 11:23:55 -227.404813 0.0006 BFGS: 57 11:23:55 -227.404813 0.0005 BFGS: 58 11:23:55 -227.404813 0.0003 BFGS: 59 11:23:55 -227.404813 0.0001 BFGS: 60 11:23:56 -227.404813 0.0000 BFGS: 61 11:23:56 -227.404813 0.0000 BFGS: 62 11:23:56 -227.404813 0.0000 BFGS: 63 11:23:56 -227.404813 0.0000 BFGS: 64 11:23:56 -227.404813 0.0000 BFGS: 65 11:23:57 -227.404813 0.0000 BFGS: 66 11:23:57 -227.404813 0.0000 Minimization converged after 66 steps. Maximum force component: 4.2244190094076565e-09 eV/Angstrom Maximum stress component: 3.392856921984681e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.96730531e-01 8.03269469e-01 0.00000000e+00] [1.96730531e-01 3.93461062e-01 0.00000000e+00] [6.06538938e-01 8.03269469e-01 1.71623617e-34] [8.03269469e-01 1.96730531e-01 0.00000000e+00] [8.03269469e-01 6.06538938e-01 1.47172283e-33] [3.93461062e-01 1.96730531e-01 2.89722100e-34] [4.30408375e-01 5.69591625e-01 0.00000000e+00] [4.30408375e-01 8.60816750e-01 4.77979007e-34] [1.39183250e-01 5.69591625e-01 0.00000000e+00] [5.69591625e-01 4.30408375e-01 7.40602545e-34] [5.69591625e-01 1.39183250e-01 0.00000000e+00] [8.60816750e-01 4.30408375e-01 0.00000000e+00] [2.54505790e-01 7.45494210e-01 5.00000000e-01] [2.54505790e-01 5.09011581e-01 5.00000000e-01] [4.90988419e-01 7.45494210e-01 5.00000000e-01] [7.45494210e-01 2.54505790e-01 5.00000000e-01] [7.45494210e-01 4.90988419e-01 5.00000000e-01] [5.09011581e-01 2.54505790e-01 5.00000000e-01] [6.31755593e-01 0.00000000e+00 3.57727257e-01] [1.00000000e+00 6.31755593e-01 3.57727257e-01] [3.68244407e-01 3.68244407e-01 3.57727257e-01] [1.00000000e+00 3.68244407e-01 6.42272743e-01] [3.68244407e-01 4.39297002e-34 6.42272743e-01] [6.31755593e-01 6.31755593e-01 6.42272743e-01] [5.35930584e-01 8.56079021e-01 2.33114100e-01] [1.43920979e-01 6.79851563e-01 2.33114100e-01] [3.20148437e-01 4.64069416e-01 2.33114100e-01] [1.43920979e-01 4.64069416e-01 7.66885900e-01] [3.20148437e-01 8.56079021e-01 7.66885900e-01] [5.35930584e-01 6.79851563e-01 7.66885900e-01] [4.64069416e-01 1.43920979e-01 7.66885900e-01] [8.56079021e-01 3.20148437e-01 7.66885900e-01] [6.79851563e-01 5.35930584e-01 7.66885900e-01] [8.56079021e-01 5.35930584e-01 2.33114100e-01] [6.79851563e-01 1.43920979e-01 2.33114100e-01] [4.64069416e-01 3.20148437e-01 2.33114100e-01]] cellpar = Cell([[12.131215565025443, -1.3065369618258383e-17, 2.4272064411884263e-36], [-6.065607782512721, 10.505940858097228, -7.519178717681123e-36], [-2.419646908723209e-35, 1.090430970987189e-35, 4.256145554529806]]) forces = [[-3.52023518e-10 2.03240873e-10 -4.47667578e-30] [ 2.04373309e-26 -4.06481746e-10 4.47667578e-30] [ 3.52023518e-10 2.03240873e-10 -5.15507694e-47] [ 3.52023518e-10 -2.03240873e-10 1.92416084e-46] [-2.04373309e-26 4.06481746e-10 -4.47667578e-30] [-3.52023518e-10 -2.03240873e-10 -5.59584472e-30] [ 4.35051827e-10 -2.51177290e-10 -2.23833789e-30] [-1.34559418e-26 5.02354579e-10 -4.47667578e-30] [-4.35051827e-10 -2.51177290e-10 6.37095401e-47] [-4.35051827e-10 2.51177290e-10 -2.23833789e-30] [-2.57421298e-26 -5.02354579e-10 4.47667578e-30] [ 4.35051827e-10 2.51177290e-10 -2.23833789e-30] [ 7.88096619e-10 -4.55007795e-10 1.67875342e-30] [-1.19487528e-25 9.10015590e-10 1.95854565e-30] [-7.88096619e-10 -4.55007795e-10 1.15409866e-46] [-7.88096619e-10 4.55007795e-10 -4.30773678e-46] [ 1.19487528e-25 -9.10015590e-10 5.46183544e-46] [ 7.88096619e-10 4.55007795e-10 -1.15409866e-46] [-2.88209091e-10 3.10402389e-28 -4.01124596e-10] [ 1.44104545e-10 -2.49596394e-10 -4.01124596e-10] [ 1.44104545e-10 2.49596394e-10 -4.01124596e-10] [-1.44104545e-10 2.49596394e-10 4.01124596e-10] [ 2.88209091e-10 -3.10402389e-28 4.01124596e-10] [-1.44104545e-10 -2.49596394e-10 4.01124596e-10] [-5.86827665e-10 1.53637168e-09 -4.22441901e-09] [-1.03712308e-09 -1.27639351e-09 -4.22441901e-09] [ 1.62395074e-09 -2.59978177e-10 -4.22441901e-09] [-1.62395074e-09 -2.59978177e-10 4.22441901e-09] [ 5.86827665e-10 1.53637168e-09 4.22441901e-09] [ 1.03712308e-09 -1.27639351e-09 4.22441901e-09] [ 5.86827665e-10 -1.53637168e-09 4.22441901e-09] [ 1.03712308e-09 1.27639351e-09 4.22441901e-09] [-1.62395074e-09 2.59978177e-10 4.22441901e-09] [ 1.62395074e-09 2.59978177e-10 -4.22441901e-09] [-5.86827665e-10 -1.53637168e-09 -4.22441901e-09] [-1.03712308e-09 1.27639351e-09 -4.22441901e-09]] stress = [3.39285692e-11 3.39285692e-11 2.17317200e-11 2.35227312e-32 4.07425657e-32 1.92076089e-27] energy per atom = -6.22079374016625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0