element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', '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: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 14:40:18 -167.307175 0.322403 BFGS: 1 14:40:18 -167.375859 0.281498 BFGS: 2 14:40:18 -167.584518 0.158402 BFGS: 3 14:40:18 -167.598767 0.144318 BFGS: 4 14:40:19 -167.642331 0.129113 BFGS: 5 14:40:19 -167.645851 0.129621 BFGS: 6 14:40:19 -167.656510 0.129688 BFGS: 7 14:40:19 -167.667153 0.126491 BFGS: 8 14:40:19 -167.680928 0.119358 BFGS: 9 14:40:19 -167.689244 0.115547 BFGS: 10 14:40:19 -167.695228 0.113055 BFGS: 11 14:40:19 -167.701816 0.111718 BFGS: 12 14:40:19 -167.711708 0.111504 BFGS: 13 14:40:19 -167.723298 0.112723 BFGS: 14 14:40:20 -167.735346 0.114443 BFGS: 15 14:40:20 -167.747721 0.115526 BFGS: 16 14:40:20 -167.760337 0.114887 BFGS: 17 14:40:20 -167.772111 0.111714 BFGS: 18 14:40:20 -167.778955 0.107881 BFGS: 19 14:40:20 -167.784232 0.104513 BFGS: 20 14:40:20 -167.790975 0.101217 BFGS: 21 14:40:21 -167.800929 0.097841 BFGS: 22 14:40:21 -167.810538 0.095619 BFGS: 23 14:40:21 -167.819786 0.093943 BFGS: 24 14:40:22 -167.828013 0.092365 BFGS: 25 14:40:22 -167.834800 0.090434 BFGS: 26 14:40:23 -167.840633 0.087588 BFGS: 27 14:40:23 -167.846970 0.083236 BFGS: 28 14:40:24 -167.854658 0.077304 BFGS: 29 14:40:24 -167.863406 0.074496 BFGS: 30 14:40:24 -167.872549 0.080068 BFGS: 31 14:40:24 -167.881565 0.080753 BFGS: 32 14:40:25 -167.890222 0.078033 BFGS: 33 14:40:25 -167.898493 0.080748 BFGS: 34 14:40:25 -167.906418 0.079912 BFGS: 35 14:40:25 -167.914030 0.075705 BFGS: 36 14:40:25 -167.921322 0.068462 BFGS: 37 14:40:26 -167.928261 0.059105 BFGS: 38 14:40:26 -167.934798 0.063458 BFGS: 39 14:40:26 -167.940889 0.065957 BFGS: 40 14:40:26 -167.946505 0.065986 BFGS: 41 14:40:26 -167.951651 0.062792 BFGS: 42 14:40:26 -167.956367 0.055108 BFGS: 43 14:40:27 -167.960736 0.039813 BFGS: 44 14:40:27 -167.963610 0.034956 BFGS: 45 14:40:27 -167.965778 0.021654 BFGS: 46 14:40:28 -167.966524 0.012757 BFGS: 47 14:40:28 -167.966688 0.008384 BFGS: 48 14:40:28 -167.966760 0.007732 BFGS: 49 14:40:29 -167.966833 0.006966 BFGS: 50 14:40:29 -167.966916 0.006503 BFGS: 51 14:40:29 -167.967055 0.006870 BFGS: 52 14:40:29 -167.967293 0.008270 BFGS: 53 14:40:29 -167.967601 0.009853 BFGS: 54 14:40:30 -167.967816 0.012922 BFGS: 55 14:40:30 -167.967880 0.014295 BFGS: 56 14:40:30 -167.967892 0.014397 BFGS: 57 14:40:30 -167.967902 0.014324 BFGS: 58 14:40:31 -167.967930 0.014110 BFGS: 59 14:40:31 -167.968000 0.013703 BFGS: 60 14:40:31 -167.968182 0.012863 BFGS: 61 14:40:31 -167.968624 0.011205 BFGS: 62 14:40:31 -167.969280 0.010118 BFGS: 63 14:40:31 -167.969945 0.011094 BFGS: 64 14:40:31 -167.970623 0.011248 BFGS: 65 14:40:32 -167.971293 0.010842 BFGS: 66 14:40:32 -167.971932 0.010032 BFGS: 67 14:40:32 -167.972517 0.008924 BFGS: 68 14:40:32 -167.973029 0.007592 BFGS: 69 14:40:32 -167.973454 0.006091 BFGS: 70 14:40:32 -167.973780 0.004455 BFGS: 71 14:40:33 -167.973998 0.002700 BFGS: 72 14:40:33 -167.974101 0.000816 BFGS: 73 14:40:33 -167.974108 0.000110 BFGS: 74 14:40:34 -167.974108 0.000055 BFGS: 75 14:40:34 -167.974108 0.000004 BFGS: 76 14:40:34 -167.974108 0.000002 BFGS: 77 14:40:34 -167.974108 0.000000 BFGS: 78 14:40:35 -167.974108 0.000000 BFGS: 79 14:40:35 -167.974108 0.000000 Minimization converged after 79 steps. Maximum force component: 7.20106432423892e-09 eV/Angstrom Maximum stress component: 1.7293479257821896e-10 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[2.58399893e-01 2.62504376e-32 1.35801514e-32] [1.00000000e+00 2.58399893e-01 1.00000000e+00] [7.41600107e-01 7.41600107e-01 1.00000000e+00] [9.25066560e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.91733226e-01 3.33333333e-01] [4.08266774e-01 7.49334404e-02 3.33333333e-01] [5.91733226e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.25066560e-01 6.66666667e-01] [7.49334404e-02 4.08266774e-01 6.66666667e-01] [7.41600107e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.41600107e-01 1.00000000e+00] [2.58399893e-01 2.58399893e-01 1.00000000e+00] [4.08266774e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.49334404e-02 3.33333333e-01] [9.25066560e-01 5.91733226e-01 3.33333333e-01] [7.49334404e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.08266774e-01 6.66666667e-01] [5.91733226e-01 9.25066560e-01 6.66666667e-01] [3.55770110e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.55770110e-01 5.00000000e-01] [6.44229890e-01 6.44229890e-01 5.00000000e-01] [2.24367769e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.89103444e-01 8.33333333e-01] [3.10896556e-01 9.77563223e-01 8.33333333e-01] [6.89103444e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.24367769e-02 1.66666667e-01] [9.77563223e-01 3.10896556e-01 1.66666667e-01] [6.44229890e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.44229890e-01 5.00000000e-01] [3.55770110e-01 3.55770110e-01 5.00000000e-01] [3.10896556e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.77563223e-01 8.33333333e-01] [2.24367769e-02 6.89103444e-01 8.33333333e-01] [9.77563223e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.10896556e-01 1.66666667e-01] [6.89103444e-01 2.24367769e-02 1.66666667e-01] [7.87410358e-01 2.12589642e-01 4.65324198e-01] [7.87410358e-01 5.74820716e-01 4.65324198e-01] [4.25179284e-01 2.12589642e-01 4.65324198e-01] [2.12589642e-01 7.87410358e-01 5.34675802e-01] [5.74820716e-01 7.87410358e-01 5.34675802e-01] [2.12589642e-01 4.25179284e-01 5.34675802e-01] [4.54077025e-01 5.45922975e-01 7.98657531e-01] [4.54077025e-01 9.08154049e-01 7.98657531e-01] [9.18459505e-02 5.45922975e-01 7.98657531e-01] [8.79256309e-01 1.20743691e-01 8.68009136e-01] [2.41487383e-01 1.20743691e-01 8.68009136e-01] [8.79256309e-01 7.58512617e-01 8.68009136e-01] [1.20743691e-01 8.79256309e-01 1.31990864e-01] [1.20743691e-01 2.41487383e-01 1.31990864e-01] [7.58512617e-01 8.79256309e-01 1.31990864e-01] [5.45922975e-01 4.54077025e-01 2.01342469e-01] [9.08154049e-01 4.54077025e-01 2.01342469e-01] [5.45922975e-01 9.18459505e-02 2.01342469e-01] [9.02183651e-01 9.78163494e-02 1.22144577e-01] [9.02183651e-01 8.04367301e-01 1.22144577e-01] [1.95632699e-01 9.78163494e-02 1.22144577e-01] [9.78163494e-02 9.02183651e-01 8.77855423e-01] [8.04367301e-01 9.02183651e-01 8.77855423e-01] [9.78163494e-02 1.95632699e-01 8.77855423e-01] [5.68850317e-01 4.31149683e-01 4.55477910e-01] [5.68850317e-01 1.37700635e-01 4.55477910e-01] [8.62299365e-01 4.31149683e-01 4.55477910e-01] [7.64483016e-01 2.35516984e-01 2.11188756e-01] [4.71033968e-01 2.35516984e-01 2.11188756e-01] [7.64483016e-01 5.28966032e-01 2.11188756e-01] [2.35516984e-01 7.64483016e-01 7.88811244e-01] [2.35516984e-01 4.71033968e-01 7.88811244e-01] [5.28966032e-01 7.64483016e-01 7.88811244e-01] [4.31149683e-01 5.68850317e-01 5.44522090e-01] [1.37700635e-01 5.68850317e-01 5.44522090e-01] [4.31149683e-01 8.62299365e-01 5.44522090e-01] [6.66583175e-01 5.60085146e-01 4.38619776e-01] [4.39914854e-01 1.06498029e-01 4.38619776e-01] [8.93501971e-01 3.33416825e-01 4.38619776e-01] [5.60085146e-01 6.66583175e-01 5.61380224e-01] [1.06498029e-01 4.39914854e-01 5.61380224e-01] [3.33416825e-01 8.93501971e-01 5.61380224e-01] [3.33249841e-01 8.93418479e-01 7.71953109e-01] [1.06581521e-01 4.39831362e-01 7.71953109e-01] [5.60168638e-01 6.66750159e-01 7.71953109e-01] [2.26751813e-01 9.99916508e-01 8.94713557e-01] [7.73164695e-01 7.73248187e-01 8.94713557e-01] [8.34919691e-05 2.26835305e-01 8.94713557e-01] [9.99916508e-01 2.26751813e-01 1.05286443e-01] [7.73248187e-01 7.73164695e-01 1.05286443e-01] [2.26835305e-01 8.34919691e-05 1.05286443e-01] [8.93418479e-01 3.33249841e-01 2.28046891e-01] [4.39831362e-01 1.06581521e-01 2.28046891e-01] [6.66750159e-01 5.60168638e-01 2.28046891e-01] [3.33416825e-01 4.39914854e-01 5.61380224e-01] [5.60085146e-01 8.93501971e-01 5.61380224e-01] [1.06498029e-01 6.66583175e-01 5.61380224e-01] [4.39914854e-01 3.33416825e-01 4.38619776e-01] [8.93501971e-01 5.60085146e-01 4.38619776e-01] [6.66583175e-01 1.06498029e-01 4.38619776e-01] [8.34919691e-05 7.73248187e-01 8.94713557e-01] [2.26751813e-01 2.26835305e-01 8.94713557e-01] [7.73164695e-01 9.99916508e-01 8.94713557e-01] [1.06581521e-01 6.66750159e-01 7.71953109e-01] [5.60168638e-01 8.93418479e-01 7.71953109e-01] [3.33249841e-01 4.39831362e-01 7.71953109e-01] [6.66750159e-01 1.06581521e-01 2.28046891e-01] [8.93418479e-01 5.60168638e-01 2.28046891e-01] [4.39831362e-01 3.33249841e-01 2.28046891e-01] [7.73248187e-01 8.34919691e-05 1.05286443e-01] [2.26835305e-01 2.26751813e-01 1.05286443e-01] [9.99916508e-01 7.73164695e-01 1.05286443e-01]] cellpar = Cell([[13.554805470112157, 2.1191583429639097e-17, -2.9534561618102227e-17], [-6.777402735056078, 11.738805880473397, -3.918774073781427e-17], [-3.2408728255843465e-17, 2.1440221297215263e-15, 14.635769885245585]]) forces = [[ 2.10659712e-09 3.29358263e-27 -4.59134667e-27] [-1.05329856e-09 1.82436662e-09 -6.08933417e-27] [-1.05329856e-09 -1.82436662e-09 1.06813223e-26] [ 2.10659712e-09 3.29345402e-27 -4.59118632e-27] [-1.05329856e-09 1.82436662e-09 -6.09017604e-27] [-1.05329856e-09 -1.82436662e-09 1.06806808e-26] [ 2.10659712e-09 3.29435432e-27 -4.59134667e-27] [-1.05329856e-09 1.82436662e-09 -6.08933417e-27] [-1.05329856e-09 -1.82436662e-09 1.06813223e-26] [-2.10659712e-09 -3.29293956e-27 4.58942241e-27] [ 1.05329856e-09 -1.82436662e-09 6.08901346e-27] [ 1.05329856e-09 1.82436662e-09 -1.06792376e-26] [-2.10659712e-09 -3.29409709e-27 4.58990348e-27] [ 1.05329856e-09 -1.82436662e-09 6.09093772e-27] [ 1.05329856e-09 1.82436662e-09 -1.06790773e-26] [-2.10659712e-09 -3.29306817e-27 4.58942241e-27] [ 1.05329856e-09 -1.82436662e-09 6.08897337e-27] [ 1.05329856e-09 1.82436662e-09 -1.06792376e-26] [ 3.02857221e-10 4.73486992e-28 -6.60536930e-28] [-1.51428610e-10 2.62282047e-10 -8.74936637e-28] [-1.51428610e-10 -2.62282047e-10 1.53432101e-27] [ 3.02857221e-10 4.73486992e-28 -6.60296397e-28] [-1.51428610e-10 2.62282047e-10 -8.75177170e-28] [-1.51428610e-10 -2.62282047e-10 1.53691677e-27] [ 3.02857221e-10 4.71943611e-28 -6.60376575e-28] [-1.51428610e-10 2.62282047e-10 -8.74295215e-28] [-1.51428610e-10 -2.62282047e-10 1.53387001e-27] [-3.02857221e-10 -4.73744222e-28 6.58612666e-28] [ 1.51428610e-10 -2.62282047e-10 8.75578058e-28] [ 1.51428610e-10 2.62282047e-10 -1.53555374e-27] [-3.02857221e-10 -4.73486992e-28 6.59494620e-28] [ 1.51428610e-10 -2.62282047e-10 8.74014593e-28] [ 1.51428610e-10 2.62282047e-10 -1.53659605e-27] [-3.02857221e-10 -4.73486992e-28 6.58452311e-28] [ 1.51428610e-10 -2.62282047e-10 8.74776281e-28] [ 1.51428610e-10 2.62282047e-10 -1.53535330e-27] [ 1.14813026e-09 -6.62873317e-10 -7.20106432e-09] [-1.51458627e-25 1.32574663e-09 -7.20106432e-09] [-1.14813026e-09 -6.62873317e-10 -7.20106432e-09] [-1.14813026e-09 6.62873317e-10 7.20106432e-09] [ 1.14813026e-09 6.62873317e-10 7.20106432e-09] [-1.27130704e-25 -1.32574663e-09 7.20106432e-09] [ 1.14813026e-09 -6.62873317e-10 -7.20106432e-09] [ 1.27130704e-25 1.32574663e-09 -7.20106432e-09] [-1.14813026e-09 -6.62873317e-10 -7.20106432e-09] [-1.14813026e-09 6.62873317e-10 7.20106432e-09] [ 1.14813026e-09 6.62873317e-10 7.20106432e-09] [ 9.54661479e-26 -1.32574663e-09 7.20106432e-09] [ 1.14813026e-09 -6.62873317e-10 -7.20106432e-09] [ 1.27130704e-25 1.32574663e-09 -7.20106432e-09] [-1.14813026e-09 -6.62873317e-10 -7.20106432e-09] [-1.14813026e-09 6.62873317e-10 7.20106432e-09] [ 1.14813026e-09 6.62873317e-10 7.20106432e-09] [-1.11329005e-25 -1.32574663e-09 7.20106432e-09] [-9.96854815e-10 5.75534396e-10 4.87170947e-09] [-3.20033140e-25 -1.15106879e-09 4.87170947e-09] [ 9.96854815e-10 5.75534396e-10 4.87170947e-09] [ 9.96854815e-10 -5.75534396e-10 -4.87170947e-09] [-9.96854815e-10 -5.75534396e-10 -4.87170947e-09] [ 2.32437263e-25 1.15106879e-09 -4.87170947e-09] [-9.96854815e-10 5.75534396e-10 4.87170947e-09] [-2.16635564e-25 -1.15106879e-09 4.87170947e-09] [ 9.96854815e-10 5.75534396e-10 4.87170947e-09] [ 9.96854815e-10 -5.75534396e-10 -4.87170947e-09] [-9.96854815e-10 -5.75534396e-10 -4.87170947e-09] [ 2.16635564e-25 1.15106879e-09 -4.87170947e-09] [-9.96854815e-10 5.75534396e-10 4.87170947e-09] [-2.32437263e-25 -1.15106879e-09 4.87170947e-09] [ 9.96854815e-10 5.75534396e-10 4.87170947e-09] [ 9.96854815e-10 -5.75534396e-10 -4.87170947e-09] [-9.96854815e-10 -5.75534396e-10 -4.87170947e-09] [ 1.29039686e-25 1.15106879e-09 -4.87170947e-09] [ 6.11354467e-09 -7.19996244e-10 -2.98880949e-09] [-2.43323730e-09 5.65448311e-09 -2.98880949e-09] [-3.68030737e-09 -4.93448687e-09 -2.98880949e-09] [-3.68030737e-09 4.93448687e-09 2.98880949e-09] [ 6.11354467e-09 7.19996244e-10 2.98880949e-09] [-2.43323730e-09 -5.65448311e-09 2.98880949e-09] [ 6.11354467e-09 -7.19996244e-10 -2.98880949e-09] [-2.43323730e-09 5.65448311e-09 -2.98880949e-09] [-3.68030737e-09 -4.93448687e-09 -2.98880949e-09] [-3.68030737e-09 4.93448687e-09 2.98880949e-09] [ 6.11354467e-09 7.19996244e-10 2.98880949e-09] [-2.43323730e-09 -5.65448311e-09 2.98880949e-09] [ 6.11354467e-09 -7.19996244e-10 -2.98880949e-09] [-2.43323730e-09 5.65448311e-09 -2.98880949e-09] [-3.68030737e-09 -4.93448687e-09 -2.98880949e-09] [-3.68030737e-09 4.93448687e-09 2.98880949e-09] [ 6.11354467e-09 7.19996244e-10 2.98880949e-09] [-2.43323730e-09 -5.65448311e-09 2.98880949e-09] [-6.11354467e-09 7.19996244e-10 2.98880949e-09] [ 2.43323730e-09 -5.65448311e-09 2.98880949e-09] [ 3.68030737e-09 4.93448687e-09 2.98880949e-09] [ 3.68030737e-09 -4.93448687e-09 -2.98880949e-09] [-6.11354467e-09 -7.19996244e-10 -2.98880949e-09] [ 2.43323730e-09 5.65448311e-09 -2.98880949e-09] [-6.11354467e-09 7.19996244e-10 2.98880949e-09] [ 2.43323730e-09 -5.65448311e-09 2.98880949e-09] [ 3.68030737e-09 4.93448687e-09 2.98880949e-09] [ 3.68030737e-09 -4.93448687e-09 -2.98880949e-09] [-6.11354467e-09 -7.19996244e-10 -2.98880949e-09] [ 2.43323730e-09 5.65448311e-09 -2.98880949e-09] [-6.11354467e-09 7.19996244e-10 2.98880949e-09] [ 2.43323730e-09 -5.65448311e-09 2.98880949e-09] [ 3.68030737e-09 4.93448687e-09 2.98880949e-09] [ 3.68030737e-09 -4.93448687e-09 -2.98880949e-09] [-6.11354467e-09 -7.19996244e-10 -2.98880949e-09] [ 2.43323730e-09 5.65448311e-09 -2.98880949e-09]] stress = [1.49476680e-10 1.49476680e-10 1.72934793e-10 2.83191112e-26 1.78278691e-26 1.43415307e-26] energy per atom = -1.5553158191463001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0