element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 16:24:01 -192.455367 31.998294 BFGS: 1 16:24:01 -217.499864 130.514533 BFGS: 2 16:24:02 -222.920161 11.846090 BFGS: 3 16:24:02 -225.274493 8.318822 BFGS: 4 16:24:02 -228.439928 14.451524 BFGS: 5 16:24:02 -230.006081 6.923900 BFGS: 6 16:24:02 -231.116837 6.892612 BFGS: 7 16:24:02 -231.620642 4.141283 BFGS: 8 16:24:02 -231.779679 3.396162 BFGS: 9 16:24:03 -231.941963 3.328608 BFGS: 10 16:24:03 -232.258485 5.239988 BFGS: 11 16:24:03 -232.406734 4.522148 BFGS: 12 16:24:03 -231.014441 56.314428 BFGS: 13 16:24:03 -232.518188 4.160735 BFGS: 14 16:24:03 -232.560213 3.477148 BFGS: 15 16:24:03 -232.610903 2.327873 BFGS: 16 16:24:03 -232.621393 0.215225 BFGS: 17 16:24:03 -232.625333 0.090910 BFGS: 18 16:24:03 -232.632067 0.381898 BFGS: 19 16:24:03 -232.632658 0.334814 BFGS: 20 16:24:03 -232.634865 0.221347 BFGS: 21 16:24:03 -232.636733 0.449021 BFGS: 22 16:24:03 -232.639013 0.725259 BFGS: 23 16:24:04 -232.641438 0.583549 BFGS: 24 16:24:04 -232.641720 0.235864 BFGS: 25 16:24:04 -232.640833 0.074700 BFGS: 26 16:24:04 -232.640193 0.167290 BFGS: 27 16:24:04 -232.639641 0.165648 BFGS: 28 16:24:04 -232.639424 0.081740 BFGS: 29 16:24:04 -232.639553 0.009272 BFGS: 30 16:24:04 -232.639709 0.024770 BFGS: 31 16:24:04 -232.639812 0.027782 BFGS: 32 16:24:04 -232.639843 0.018623 BFGS: 33 16:24:04 -232.639756 0.011382 BFGS: 34 16:24:04 -232.639644 0.010783 BFGS: 35 16:24:04 -232.639600 0.005954 BFGS: 36 16:24:04 -232.639595 0.001898 BFGS: 37 16:24:04 -232.639599 0.000231 BFGS: 38 16:24:04 -232.639601 0.000025 BFGS: 39 16:24:04 -232.639601 0.000010 BFGS: 40 16:24:04 -232.639601 0.000002 BFGS: 41 16:24:04 -232.639601 0.000001 BFGS: 42 16:24:05 -232.639601 0.000000 BFGS: 43 16:24:05 -232.639601 0.000000 BFGS: 44 16:24:05 -232.639601 0.000000 BFGS: 45 16:24:05 -232.639601 0.000000 BFGS: 46 16:24:05 -232.639601 0.000000 BFGS: 47 16:24:05 -232.639601 0.000000 Minimization converged after 47 steps. Maximum force component: 5.780819193951156e-09 eV/Angstrom Maximum stress component: 2.3223151952393864e-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 = [[2.64048565e-01 3.67025674e-34 0.00000000e+00] [7.35951435e-01 4.68748361e-34 5.45948552e-35] [0.00000000e+00 2.64048565e-01 9.74724974e-35] [0.00000000e+00 7.35951435e-01 0.00000000e+00] [1.21680824e-34 0.00000000e+00 2.64048565e-01] [0.00000000e+00 2.03877738e-34 7.35951435e-01] [8.32914771e-01 0.00000000e+00 5.00000000e-01] [1.67085229e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 8.32914771e-01 0.00000000e+00] [5.00000000e-01 1.67085229e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 8.32914771e-01] [0.00000000e+00 5.00000000e-01 1.67085229e-01] [7.46154099e-01 3.08845482e-01 9.14493040e-01] [2.53845901e-01 6.91154518e-01 9.14493040e-01] [2.53845901e-01 3.08845482e-01 8.55069601e-02] [7.46154099e-01 6.91154518e-01 8.55069601e-02] [9.14493040e-01 7.46154099e-01 3.08845482e-01] [9.14493040e-01 2.53845901e-01 6.91154518e-01] [8.55069601e-02 2.53845901e-01 3.08845482e-01] [8.55069601e-02 7.46154099e-01 6.91154518e-01] [3.08845482e-01 9.14493040e-01 7.46154099e-01] [6.91154518e-01 9.14493040e-01 2.53845901e-01] [3.08845482e-01 8.55069601e-02 2.53845901e-01] [6.91154518e-01 8.55069601e-02 7.46154099e-01] [9.18392735e-01 3.41936525e-01 8.55093688e-01] [8.16072646e-02 6.58063475e-01 8.55093688e-01] [8.16072646e-02 3.41936525e-01 1.44906312e-01] [9.18392735e-01 6.58063475e-01 1.44906312e-01] [8.55093688e-01 9.18392735e-01 3.41936525e-01] [8.55093688e-01 8.16072646e-02 6.58063475e-01] [1.44906312e-01 8.16072646e-02 3.41936525e-01] [1.44906312e-01 9.18392735e-01 6.58063475e-01] [3.41936525e-01 8.55093688e-01 9.18392735e-01] [6.58063475e-01 8.55093688e-01 8.16072646e-02] [3.41936525e-01 1.44906312e-01 8.16072646e-02] [6.58063475e-01 1.44906312e-01 9.18392735e-01]] cellpar = Cell([8.86671332809648, 8.86671332809648, 8.86671332809648]) forces = [[ 9.35325166e-10 0.00000000e+00 0.00000000e+00] [-9.35325166e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 9.35325166e-10 0.00000000e+00] [ 0.00000000e+00 -9.35325166e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 9.35325166e-10] [ 0.00000000e+00 0.00000000e+00 -9.35325166e-10] [ 6.81012081e-10 0.00000000e+00 0.00000000e+00] [-6.81012081e-10 -5.82883625e-31 0.00000000e+00] [ 0.00000000e+00 6.81012081e-10 0.00000000e+00] [ 0.00000000e+00 -6.81012081e-10 0.00000000e+00] [-5.37345842e-31 -1.02004634e-30 6.81012081e-10] [ 0.00000000e+00 0.00000000e+00 -6.81012081e-10] [ 7.40345676e-10 -2.07108465e-10 -6.48645518e-10] [-7.40345676e-10 2.07108465e-10 -6.48645518e-10] [-7.40345676e-10 -2.07108465e-10 6.48645518e-10] [ 7.40345676e-10 2.07108465e-10 6.48645518e-10] [-6.48645518e-10 7.40345676e-10 -2.07108465e-10] [-6.48645518e-10 -7.40345676e-10 2.07108465e-10] [ 6.48645518e-10 -7.40345676e-10 -2.07108465e-10] [ 6.48645518e-10 7.40345676e-10 2.07108465e-10] [-2.07108465e-10 -6.48645518e-10 7.40345676e-10] [ 2.07108465e-10 -6.48645518e-10 -7.40345676e-10] [-2.07108465e-10 6.48645518e-10 -7.40345676e-10] [ 2.07108465e-10 6.48645518e-10 7.40345676e-10] [-2.02727516e-09 2.76944573e-09 -5.78081919e-09] [ 2.02727516e-09 -2.76944573e-09 -5.78081919e-09] [ 2.02727516e-09 2.76944573e-09 5.78081919e-09] [-2.02727516e-09 -2.76944573e-09 5.78081919e-09] [-5.78081919e-09 -2.02727516e-09 2.76944573e-09] [-5.78081919e-09 2.02727516e-09 -2.76944573e-09] [ 5.78081919e-09 2.02727516e-09 2.76944573e-09] [ 5.78081919e-09 -2.02727516e-09 -2.76944573e-09] [ 2.76944573e-09 -5.78081919e-09 -2.02727516e-09] [-2.76944573e-09 -5.78081919e-09 2.02727516e-09] [ 2.76944573e-09 5.78081919e-09 2.02727516e-09] [-2.76944573e-09 5.78081919e-09 -2.02727516e-09]] stress = [-2.3223152e-11 -2.3223152e-11 -2.3223152e-11 0.0000000e+00 0.0000000e+00 0.0000000e+00] energy per atom = -6.366198031038454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0