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 15:25:01 -222.925031 3.740992 BFGS: 1 15:25:01 -221.653583 35.294630 BFGS: 2 15:25:01 -224.041241 3.187729 BFGS: 3 15:25:01 -224.487721 3.133132 BFGS: 4 15:25:01 -225.427696 2.626199 BFGS: 5 15:25:02 -226.019959 2.289811 BFGS: 6 15:25:02 -226.520192 0.768847 BFGS: 7 15:25:02 -226.537673 7.949937 BFGS: 8 15:25:02 -226.708440 0.592204 BFGS: 9 15:25:02 -226.737639 0.513829 BFGS: 10 15:25:03 -226.797311 0.339873 BFGS: 11 15:25:03 -226.831185 0.525892 BFGS: 12 15:25:03 -226.857914 0.488929 BFGS: 13 15:25:03 -226.916362 0.588292 BFGS: 14 15:25:03 -226.970011 0.605702 BFGS: 15 15:25:04 -227.003345 0.391657 BFGS: 16 15:25:04 -227.012346 0.264099 BFGS: 17 15:25:04 -227.034030 0.303303 BFGS: 18 15:25:04 -227.055873 0.596296 BFGS: 19 15:25:04 -227.075965 0.893022 BFGS: 20 15:25:05 -227.098710 0.995235 BFGS: 21 15:25:05 -227.120814 0.935882 BFGS: 22 15:25:05 -227.142202 0.800309 BFGS: 23 15:25:05 -227.163141 0.644749 BFGS: 24 15:25:05 -227.183788 0.494620 BFGS: 25 15:25:06 -227.204080 0.401829 BFGS: 26 15:25:06 -227.223701 0.378273 BFGS: 27 15:25:06 -227.241695 0.353342 BFGS: 28 15:25:06 -227.257148 0.327074 BFGS: 29 15:25:06 -227.269487 0.298994 BFGS: 30 15:25:06 -227.278369 0.268322 BFGS: 31 15:25:07 -227.284036 0.236651 BFGS: 32 15:25:07 -227.288226 0.216609 BFGS: 33 15:25:07 -227.299170 0.186657 BFGS: 34 15:25:07 -227.311015 0.226788 BFGS: 35 15:25:07 -227.323058 0.242086 BFGS: 36 15:25:08 -227.334671 0.241801 BFGS: 37 15:25:08 -227.345556 0.232549 BFGS: 38 15:25:08 -227.355613 0.218164 BFGS: 39 15:25:08 -227.364827 0.238699 BFGS: 40 15:25:08 -227.373196 0.266092 BFGS: 41 15:25:08 -227.380622 0.277825 BFGS: 42 15:25:09 -227.387247 0.273571 BFGS: 43 15:25:09 -227.392912 0.254788 BFGS: 44 15:25:09 -227.397565 0.223223 BFGS: 45 15:25:09 -227.401147 0.180450 BFGS: 46 15:25:09 -227.403594 0.127367 BFGS: 47 15:25:10 -227.404834 0.063219 BFGS: 48 15:25:10 -227.404958 0.022479 BFGS: 49 15:25:10 -227.404938 0.012277 BFGS: 50 15:25:10 -227.404834 0.013129 BFGS: 51 15:25:10 -227.404813 0.013660 BFGS: 52 15:25:11 -227.404796 0.008799 BFGS: 53 15:25:11 -227.404799 0.003619 BFGS: 54 15:25:11 -227.404807 0.000826 BFGS: 55 15:25:11 -227.404810 0.000563 BFGS: 56 15:25:11 -227.404813 0.000636 BFGS: 57 15:25:11 -227.404813 0.000510 BFGS: 58 15:25:12 -227.404813 0.000264 BFGS: 59 15:25:12 -227.404813 0.000105 BFGS: 60 15:25:12 -227.404813 0.000021 BFGS: 61 15:25:12 -227.404813 0.000001 BFGS: 62 15:25:12 -227.404813 0.000001 BFGS: 63 15:25:13 -227.404813 0.000000 BFGS: 64 15:25:13 -227.404813 0.000000 BFGS: 65 15:25:13 -227.404813 0.000000 BFGS: 66 15:25:13 -227.404813 0.000000 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