element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i 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: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] 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 = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 23:47:39 -204.029497 20.3766 BFGS: 1 23:47:39 -215.358667 16.7862 BFGS: 2 23:47:39 -225.237683 11.6170 BFGS: 3 23:47:39 -226.783686 5.7636 BFGS: 4 23:47:39 -227.845242 3.5989 BFGS: 5 23:47:39 -228.054020 6.5578 BFGS: 6 23:47:39 -228.655554 1.0138 BFGS: 7 23:47:39 -228.893684 0.7760 BFGS: 8 23:47:39 -229.111000 0.5486 BFGS: 9 23:47:39 -229.156000 0.5424 BFGS: 10 23:47:39 -229.269627 0.5312 BFGS: 11 23:47:40 -229.299089 0.5319 BFGS: 12 23:47:40 -229.327605 0.5055 BFGS: 13 23:47:40 -229.347683 0.4677 BFGS: 14 23:47:40 -229.373586 0.4238 BFGS: 15 23:47:40 -229.398026 0.3933 BFGS: 16 23:47:40 -229.422701 0.3870 BFGS: 17 23:47:40 -229.444488 0.3480 BFGS: 18 23:47:40 -229.463234 0.3260 BFGS: 19 23:47:40 -229.478875 0.3030 BFGS: 20 23:47:40 -229.492751 0.2796 BFGS: 21 23:47:40 -229.506717 0.2540 BFGS: 22 23:47:40 -229.522006 0.2400 BFGS: 23 23:47:40 -229.538655 0.2095 BFGS: 24 23:47:40 -229.556711 0.2355 BFGS: 25 23:47:40 -229.574189 0.2156 BFGS: 26 23:47:40 -229.588592 0.1124 BFGS: 27 23:47:40 -229.592927 0.1263 BFGS: 28 23:47:40 -229.593929 0.1220 BFGS: 29 23:47:40 -229.594861 0.1172 BFGS: 30 23:47:40 -229.595431 0.1043 BFGS: 31 23:47:40 -229.597309 0.0984 BFGS: 32 23:47:41 -229.599146 0.1166 BFGS: 33 23:47:41 -229.604061 0.1135 BFGS: 34 23:47:41 -229.609004 0.0986 BFGS: 35 23:47:41 -229.614685 0.0879 BFGS: 36 23:47:41 -229.616136 0.0773 BFGS: 37 23:47:41 -229.617082 0.0215 BFGS: 38 23:47:41 -229.617052 0.0214 BFGS: 39 23:47:41 -229.616992 0.0019 BFGS: 40 23:47:41 -229.616965 0.0005 BFGS: 41 23:47:41 -229.616953 0.0001 BFGS: 42 23:47:41 -229.616954 0.0000 BFGS: 43 23:47:41 -229.616954 0.0000 BFGS: 44 23:47:41 -229.616954 0.0000 BFGS: 45 23:47:41 -229.616954 0.0000 BFGS: 46 23:47:41 -229.616954 0.0000 BFGS: 47 23:47:41 -229.616954 0.0000 BFGS: 48 23:47:41 -229.616954 0.0000 BFGS: 49 23:47:41 -229.616954 0.0000 Minimization converged after 49 steps. Maximum force component: 4.4207137882278154e-09 eV/Angstrom Maximum stress component: 1.171540704224611e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.07164398e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.71233804e-53] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.01815778e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.07222812e-01 7.92777188e-01 2.50000000e-01] [2.07222812e-01 4.14445623e-01 2.50000000e-01] [5.85554377e-01 7.92777188e-01 2.50000000e-01] [7.92777188e-01 2.07222812e-01 7.50000000e-01] [7.92777188e-01 5.85554377e-01 7.50000000e-01] [4.14445623e-01 2.07222812e-01 7.50000000e-01] [1.35916168e-01 3.12432233e-01 5.76650941e-01] [6.87567767e-01 8.23483936e-01 5.76650941e-01] [1.76516064e-01 8.64083832e-01 5.76650941e-01] [6.87567767e-01 8.64083832e-01 9.23349059e-01] [1.76516064e-01 3.12432233e-01 9.23349059e-01] [1.35916168e-01 8.23483936e-01 9.23349059e-01] [8.64083832e-01 6.87567767e-01 4.23349059e-01] [3.12432233e-01 1.76516064e-01 4.23349059e-01] [8.23483936e-01 1.35916168e-01 4.23349059e-01] [3.12432233e-01 1.35916168e-01 7.66509407e-02] [8.23483936e-01 6.87567767e-01 7.66509407e-02] [8.64083832e-01 1.76516064e-01 7.66509407e-02] [9.31299505e-01 2.95868084e-01 5.79545374e-01] [7.04131916e-01 6.35431421e-01 5.79545374e-01] [3.64568579e-01 6.87004949e-02 5.79545374e-01] [7.04131916e-01 6.87004949e-02 9.20454626e-01] [3.64568579e-01 2.95868084e-01 9.20454626e-01] [9.31299505e-01 6.35431421e-01 9.20454626e-01] [6.87004949e-02 7.04131916e-01 4.20454626e-01] [2.95868084e-01 3.64568579e-01 4.20454626e-01] [6.35431421e-01 9.31299505e-01 4.20454626e-01] [2.95868084e-01 9.31299505e-01 7.95453739e-02] [6.35431421e-01 7.04131916e-01 7.95453739e-02] [6.87004949e-02 3.64568579e-01 7.95453739e-02]] cellpar = Cell([[8.300787880173548, 7.29233049665311e-18, 3.773887703249513e-36], [-4.150393940086774, 7.188693175656273, -5.104644554196817e-37], [4.4014947945567924e-36, 7.689917753287097e-35, 7.316653791110711]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.44051720e-10 3.14108407e-10 1.92394071e-30] [-5.63380407e-26 -6.28216814e-10 9.61970355e-31] [ 5.44051720e-10 3.14108407e-10 -3.84788142e-30] [ 5.44051720e-10 -3.14108407e-10 -1.92394071e-30] [ 5.63380407e-26 6.28216814e-10 3.84788142e-30] [-5.44051720e-10 -3.14108407e-10 2.88591107e-30] [-1.95785368e-09 3.89068124e-10 -2.21436908e-09] [ 6.41983963e-10 -1.89008509e-09 -2.21436908e-09] [ 1.31586972e-09 1.50101697e-09 -2.21436908e-09] [-1.31586972e-09 1.50101697e-09 2.21436908e-09] [ 1.95785368e-09 3.89068124e-10 2.21436908e-09] [-6.41983963e-10 -1.89008509e-09 2.21436908e-09] [ 1.95785368e-09 -3.89068124e-10 2.21436908e-09] [-6.41983963e-10 1.89008509e-09 2.21436908e-09] [-1.31586972e-09 -1.50101697e-09 2.21436908e-09] [ 1.31586972e-09 -1.50101697e-09 -2.21436908e-09] [-1.95785368e-09 -3.89068124e-10 -2.21436908e-09] [ 6.41983963e-10 1.89008509e-09 -2.21436908e-09] [-3.90846978e-10 4.42071379e-09 1.76263829e-09] [-3.63302695e-09 -2.54884031e-09 1.76263829e-09] [ 4.02387393e-09 -1.87187348e-09 1.76263829e-09] [-4.02387393e-09 -1.87187348e-09 -1.76263829e-09] [ 3.90846978e-10 4.42071379e-09 -1.76263829e-09] [ 3.63302695e-09 -2.54884031e-09 -1.76263829e-09] [ 3.90846978e-10 -4.42071379e-09 -1.76263829e-09] [ 3.63302695e-09 2.54884031e-09 -1.76263829e-09] [-4.02387393e-09 1.87187348e-09 -1.76263829e-09] [ 4.02387393e-09 1.87187348e-09 1.76263829e-09] [-3.90846978e-10 -4.42071379e-09 1.76263829e-09] [-3.63302695e-09 2.54884031e-09 1.76263829e-09]] stress = [ 4.12332752e-11 4.12332752e-11 1.17154070e-10 1.11664335e-45 4.66642620e-46 -1.45237184e-26] energy per atom = -6.282235620278012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0