element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', '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: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] 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 = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 18:39:54 -240.019831 17.6883 BFGS: 1 18:39:54 -239.487883 141.0265 BFGS: 2 18:39:54 -255.653979 98.9142 BFGS: 3 18:39:54 -274.021489 39.3165 BFGS: 4 18:39:54 -285.397181 21.7002 BFGS: 5 18:39:54 -290.015910 11.8686 BFGS: 6 18:39:55 -291.881957 7.8877 BFGS: 7 18:39:55 -292.240597 7.0489 BFGS: 8 18:39:55 -292.618997 6.1741 BFGS: 9 18:39:55 -292.820729 5.2826 BFGS: 10 18:39:55 -292.912146 4.2637 BFGS: 11 18:39:55 -292.963847 3.5364 BFGS: 12 18:39:55 -293.023392 2.6980 BFGS: 13 18:39:55 -293.063308 1.7310 BFGS: 14 18:39:55 -293.084599 1.4560 BFGS: 15 18:39:55 -293.127257 1.3763 BFGS: 16 18:39:55 -293.162807 1.6612 BFGS: 17 18:39:55 -293.198441 1.9073 BFGS: 18 18:39:55 -293.226466 1.7376 BFGS: 19 18:39:55 -293.251534 1.3320 BFGS: 20 18:39:55 -293.274757 0.8242 BFGS: 21 18:39:55 -293.296001 0.3542 BFGS: 22 18:39:55 -293.313986 0.5557 BFGS: 23 18:39:55 -293.326422 1.2272 BFGS: 24 18:39:55 -293.331647 1.5770 BFGS: 25 18:39:55 -293.336919 1.6593 BFGS: 26 18:39:55 -293.351090 1.5727 BFGS: 27 18:39:56 -293.369375 1.3438 BFGS: 28 18:39:56 -293.387133 1.1291 BFGS: 29 18:39:56 -293.404405 0.9484 BFGS: 30 18:39:56 -293.421032 0.7886 BFGS: 31 18:39:56 -293.436748 0.6435 BFGS: 32 18:39:56 -293.451290 0.5084 BFGS: 33 18:39:56 -293.464395 0.3830 BFGS: 34 18:39:56 -293.475837 0.2721 BFGS: 35 18:39:56 -293.485420 0.1961 BFGS: 36 18:39:56 -293.492986 0.1980 BFGS: 37 18:39:56 -293.498397 0.2781 BFGS: 38 18:39:56 -293.501329 0.3974 BFGS: 39 18:39:56 -293.501500 0.3896 BFGS: 40 18:39:56 -293.501918 0.4381 BFGS: 41 18:39:56 -293.502334 0.4759 BFGS: 42 18:39:56 -293.503319 0.5151 BFGS: 43 18:39:56 -293.504775 0.5008 BFGS: 44 18:39:56 -293.507654 0.3751 BFGS: 45 18:39:56 -293.509618 0.1581 BFGS: 46 18:39:56 -293.510749 0.0277 BFGS: 47 18:39:56 -293.510947 0.0135 BFGS: 48 18:39:57 -293.510960 0.0076 BFGS: 49 18:39:57 -293.510954 0.0025 BFGS: 50 18:39:57 -293.510948 0.0004 BFGS: 51 18:39:57 -293.510947 0.0001 BFGS: 52 18:39:57 -293.510946 0.0000 BFGS: 53 18:39:57 -293.510946 0.0000 BFGS: 54 18:39:57 -293.510946 0.0000 BFGS: 55 18:39:57 -293.510946 0.0000 BFGS: 56 18:39:57 -293.510946 0.0000 BFGS: 57 18:39:57 -293.510946 0.0000 BFGS: 58 18:39:57 -293.510946 0.0000 Minimization converged after 58 steps. Maximum force component: 3.0098214704665216e-09 eV/Angstrom Maximum stress component: 1.656210084231824e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.30111783e-01 0.00000000e+00 0.00000000e+00] [7.69888217e-01 0.00000000e+00 0.00000000e+00] [3.57150082e-33 2.30111783e-01 2.31775033e-32] [3.67983476e-33 7.69888217e-01 0.00000000e+00] [2.69888217e-01 5.00000000e-01 5.00000000e-01] [7.30111783e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.69888217e-01 5.00000000e-01] [5.00000000e-01 7.30111783e-01 5.00000000e-01] [8.60603065e-01 5.97901828e-01 9.10651823e-01] [1.39396935e-01 4.02098172e-01 9.10651823e-01] [4.02098172e-01 8.60603065e-01 9.10651823e-01] [5.97901828e-01 1.39396935e-01 9.10651823e-01] [1.39396935e-01 5.97901828e-01 8.93481773e-02] [8.60603065e-01 4.02098172e-01 8.93481773e-02] [5.97901828e-01 8.60603065e-01 8.93481773e-02] [4.02098172e-01 1.39396935e-01 8.93481773e-02] [6.39396935e-01 9.02098172e-01 5.89348177e-01] [3.60603065e-01 9.79018276e-02 5.89348177e-01] [9.79018276e-02 6.39396935e-01 5.89348177e-01] [9.02098172e-01 3.60603065e-01 5.89348177e-01] [3.60603065e-01 9.02098172e-01 4.10651823e-01] [6.39396935e-01 9.79018276e-02 4.10651823e-01] [9.02098172e-01 6.39396935e-01 4.10651823e-01] [9.79018276e-02 3.60603065e-01 4.10651823e-01] [7.99365270e-01 6.17447102e-01 6.31319005e-01] [2.00634730e-01 3.82552898e-01 6.31319005e-01] [3.82552898e-01 7.99365270e-01 6.31319005e-01] [6.17447102e-01 2.00634730e-01 6.31319005e-01] [2.00634730e-01 6.17447102e-01 3.68680995e-01] [7.99365270e-01 3.82552898e-01 3.68680995e-01] [6.17447102e-01 7.99365270e-01 3.68680995e-01] [3.82552898e-01 2.00634730e-01 3.68680995e-01] [7.00634730e-01 8.82552898e-01 8.68680995e-01] [2.99365270e-01 1.17447102e-01 8.68680995e-01] [1.17447102e-01 7.00634730e-01 8.68680995e-01] [8.82552898e-01 2.99365270e-01 8.68680995e-01] [2.99365270e-01 8.82552898e-01 1.31319005e-01] [7.00634730e-01 1.17447102e-01 1.31319005e-01] [8.82552898e-01 7.00634730e-01 1.31319005e-01] [1.17447102e-01 2.99365270e-01 1.31319005e-01]] cellpar = Cell([[11.186219278683183, 3.1601331484255017e-35, -6.912251542029804e-38], [-3.770680317320921e-35, 11.186219278683174, -1.0631400868384641e-18], [-2.1535070052820023e-36, -5.212541794596504e-19, 5.340918108218805]]) forces = [[-8.47139622e-28 -1.41189937e-28 5.39294911e-28] [-4.23569811e-28 1.41189937e-28 -5.39294911e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.82379874e-28 8.47139622e-28 -8.05122865e-47] [-8.20666509e-28 -8.82437107e-29 9.43766095e-28] [ 7.67720283e-28 1.41189937e-28 -1.43250211e-28] [ 7.05949685e-28 6.44179088e-28 4.04471183e-28] [ 3.16840088e-63 -9.88329559e-28 4.04471183e-28] [-1.26999113e-09 -4.41218553e-30 1.05331037e-30] [ 1.26999113e-09 -4.41218553e-30 -2.10662075e-30] [-4.41218553e-30 -1.26999113e-09 1.22280127e-28] [-4.28091961e-45 1.26999113e-09 -1.20700162e-28] [ 1.26999113e-09 4.41218553e-30 -1.05331037e-30] [-1.26999113e-09 -4.41218553e-30 -2.63327593e-30] [ 6.61827830e-30 1.26999113e-09 -1.19646851e-28] [-2.75761596e-31 -1.26999113e-09 1.20700162e-28] [-1.01110638e-09 -7.22609261e-10 -5.11220914e-10] [ 1.01110638e-09 7.22609261e-10 -5.11220914e-10] [ 7.22609261e-10 -1.01110638e-09 -5.11220914e-10] [-7.22609261e-10 1.01110638e-09 -5.11220914e-10] [ 1.01110638e-09 -7.22609261e-10 5.11220914e-10] [-1.01110638e-09 7.22609261e-10 5.11220914e-10] [-7.22609261e-10 -1.01110638e-09 5.11220914e-10] [ 7.22609261e-10 1.01110638e-09 5.11220914e-10] [ 1.01110638e-09 7.22609261e-10 5.11220914e-10] [-1.01110638e-09 -7.22609261e-10 5.11220914e-10] [-7.22609261e-10 1.01110638e-09 5.11220914e-10] [ 7.22609261e-10 -1.01110638e-09 5.11220914e-10] [-1.01110638e-09 7.22609261e-10 -5.11220914e-10] [ 1.01110638e-09 -7.22609261e-10 -5.11220914e-10] [ 7.22609261e-10 1.01110638e-09 -5.11220914e-10] [-7.22609261e-10 -1.01110638e-09 -5.11220914e-10] [ 3.00982147e-09 1.50627737e-09 1.46774430e-09] [-3.00982147e-09 -1.50627737e-09 1.46774430e-09] [-1.50627737e-09 3.00982147e-09 1.46774430e-09] [ 1.50627737e-09 -3.00982147e-09 1.46774430e-09] [-3.00982147e-09 1.50627737e-09 -1.46774430e-09] [ 3.00982147e-09 -1.50627737e-09 -1.46774430e-09] [ 1.50627737e-09 3.00982147e-09 -1.46774430e-09] [-1.50627737e-09 -3.00982147e-09 -1.46774430e-09] [-3.00982147e-09 -1.50627737e-09 -1.46774430e-09] [ 3.00982147e-09 1.50627737e-09 -1.46774430e-09] [ 1.50627737e-09 -3.00982147e-09 -1.46774430e-09] [-1.50627737e-09 3.00982147e-09 -1.46774430e-09] [ 3.00982147e-09 -1.50627737e-09 1.46774430e-09] [-3.00982147e-09 1.50627737e-09 1.46774430e-09] [-1.50627737e-09 -3.00982147e-09 1.46774430e-09] [ 1.50627737e-09 3.00982147e-09 1.46774430e-09]] stress = [-4.32718154e-11 -4.32718154e-11 1.65621008e-10 1.14190082e-26 -6.76038061e-30 -4.73325912e-46] energy per atom = -6.018798267640314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0