element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', '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: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 14:31:44 -776.284444 48.1129 BFGS: 1 14:31:44 -847.438408 13.6668 BFGS: 2 14:31:44 -871.841391 6.2477 BFGS: 3 14:31:44 -877.933466 13.4275 BFGS: 4 14:31:44 -883.744101 7.9632 BFGS: 5 14:31:44 -885.630827 4.5308 BFGS: 6 14:31:44 -889.001270 2.3188 BFGS: 7 14:31:45 -890.498850 3.5343 BFGS: 8 14:31:45 -891.512758 2.1454 BFGS: 9 14:31:45 -891.576083 6.2386 BFGS: 10 14:31:45 -892.339569 0.4026 BFGS: 11 14:31:45 -892.495495 0.3003 BFGS: 12 14:31:45 -892.675242 0.6126 BFGS: 13 14:31:45 -892.717799 0.3488 BFGS: 14 14:31:45 -892.779556 0.2421 BFGS: 15 14:31:45 -892.789794 0.2437 BFGS: 16 14:31:45 -892.805394 0.2477 BFGS: 17 14:31:46 -892.818379 0.2513 BFGS: 18 14:31:46 -892.836989 0.2520 BFGS: 19 14:31:46 -892.856490 0.2453 BFGS: 20 14:31:46 -892.877416 0.2291 BFGS: 21 14:31:46 -892.895143 0.2085 BFGS: 22 14:31:46 -892.913211 0.1862 BFGS: 23 14:31:46 -892.936261 0.2136 BFGS: 24 14:31:46 -892.960901 0.2295 BFGS: 25 14:31:46 -892.986716 0.2296 BFGS: 26 14:31:46 -893.012738 0.2208 BFGS: 27 14:31:47 -893.038024 0.2063 BFGS: 28 14:31:47 -893.061734 0.1873 BFGS: 29 14:31:47 -893.083136 0.1638 BFGS: 30 14:31:47 -893.101317 0.1354 BFGS: 31 14:31:47 -893.114751 0.1031 BFGS: 32 14:31:47 -893.125653 0.0705 BFGS: 33 14:31:47 -893.131572 0.0643 BFGS: 34 14:31:47 -893.133098 0.0574 BFGS: 35 14:31:47 -893.133347 0.0307 BFGS: 36 14:31:47 -893.132643 0.0109 BFGS: 37 14:31:48 -893.132509 0.0025 BFGS: 38 14:31:48 -893.132561 0.0009 BFGS: 39 14:31:48 -893.132608 0.0003 BFGS: 40 14:31:48 -893.132616 0.0002 BFGS: 41 14:31:48 -893.132617 0.0001 BFGS: 42 14:31:48 -893.132617 0.0000 BFGS: 43 14:31:48 -893.132617 0.0000 BFGS: 44 14:31:48 -893.132617 0.0000 BFGS: 45 14:31:48 -893.132617 0.0000 BFGS: 46 14:31:49 -893.132617 0.0000 BFGS: 47 14:31:49 -893.132617 0.0000 Minimization converged after 47 steps. Maximum force component: 3.0556568628789594e-09 eV/Angstrom Maximum stress component: 2.968366231163833e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.61128699 0.11128699] [0.75 0.38871301 0.11128699] [0.75 0.61128699 0.88871301] [0.25 0.38871301 0.88871301] [0.11128699 0.25 0.61128699] [0.11128699 0.75 0.38871301] [0.88871301 0.75 0.61128699] [0.88871301 0.25 0.38871301] [0.61128699 0.11128699 0.25 ] [0.38871301 0.11128699 0.75 ] [0.61128699 0.88871301 0.75 ] [0.38871301 0.88871301 0.25 ] [0.25 0.88871301 0.38871301] [0.75 0.11128699 0.38871301] [0.75 0.88871301 0.61128699] [0.25 0.11128699 0.61128699] [0.38871301 0.25 0.88871301] [0.38871301 0.75 0.11128699] [0.61128699 0.75 0.88871301] [0.61128699 0.25 0.11128699] [0.88871301 0.38871301 0.25 ] [0.11128699 0.38871301 0.75 ] [0.88871301 0.61128699 0.75 ] [0.11128699 0.61128699 0.25 ] [0.25 0.58173942 0.91826058] [0.75 0.41826058 0.91826058] [0.75 0.58173942 0.08173942] [0.25 0.41826058 0.08173942] [0.91826058 0.25 0.58173942] [0.91826058 0.75 0.41826058] [0.08173942 0.75 0.58173942] [0.08173942 0.25 0.41826058] [0.58173942 0.91826058 0.25 ] [0.41826058 0.91826058 0.75 ] [0.58173942 0.08173942 0.75 ] [0.41826058 0.08173942 0.25 ] [0.25 0.91826058 0.58173942] [0.75 0.08173942 0.58173942] [0.75 0.91826058 0.41826058] [0.25 0.08173942 0.41826058] [0.58173942 0.25 0.91826058] [0.58173942 0.75 0.08173942] [0.41826058 0.75 0.91826058] [0.41826058 0.25 0.08173942] [0.91826058 0.58173942 0.25 ] [0.08173942 0.58173942 0.75 ] [0.91826058 0.41826058 0.75 ] [0.08173942 0.41826058 0.25 ] [0.22512715 0.22512715 0.00549302] [0.77487285 0.77487285 0.00549302] [0.77487285 0.22512715 0.99450698] [0.22512715 0.77487285 0.99450698] [0.00549302 0.22512715 0.22512715] [0.00549302 0.77487285 0.77487285] [0.99450698 0.77487285 0.22512715] [0.99450698 0.22512715 0.77487285] [0.22512715 0.00549302 0.22512715] [0.77487285 0.00549302 0.77487285] [0.22512715 0.99450698 0.77487285] [0.77487285 0.99450698 0.22512715] [0.72512715 0.72512715 0.49450698] [0.27487285 0.27487285 0.49450698] [0.72512715 0.27487285 0.50549302] [0.27487285 0.72512715 0.50549302] [0.72512715 0.50549302 0.27487285] [0.27487285 0.50549302 0.72512715] [0.27487285 0.49450698 0.27487285] [0.72512715 0.49450698 0.72512715] [0.50549302 0.72512715 0.27487285] [0.50549302 0.27487285 0.72512715] [0.49450698 0.72512715 0.72512715] [0.49450698 0.27487285 0.27487285] [0.06391314 0.06391314 0.63287273] [0.93608686 0.93608686 0.63287273] [0.93608686 0.06391314 0.36712727] [0.06391314 0.93608686 0.36712727] [0.63287273 0.06391314 0.06391314] [0.63287273 0.93608686 0.93608686] [0.36712727 0.93608686 0.06391314] [0.36712727 0.06391314 0.93608686] [0.06391314 0.63287273 0.06391314] [0.93608686 0.63287273 0.93608686] [0.06391314 0.36712727 0.93608686] [0.93608686 0.36712727 0.06391314] [0.56391314 0.56391314 0.86712727] [0.43608686 0.43608686 0.86712727] [0.56391314 0.43608686 0.13287273] [0.43608686 0.56391314 0.13287273] [0.56391314 0.13287273 0.43608686] [0.43608686 0.13287273 0.56391314] [0.43608686 0.86712727 0.43608686] [0.56391314 0.86712727 0.56391314] [0.13287273 0.56391314 0.43608686] [0.13287273 0.43608686 0.56391314] [0.86712727 0.56391314 0.56391314] [0.86712727 0.43608686 0.43608686] [0.48915244 0.85049493 0.31904232] [0.51084756 0.14950507 0.31904232] [0.51084756 0.85049493 0.68095768] [0.48915244 0.14950507 0.68095768] [0.31904232 0.48915244 0.85049493] [0.31904232 0.51084756 0.14950507] [0.68095768 0.51084756 0.85049493] [0.68095768 0.48915244 0.14950507] [0.85049493 0.31904232 0.48915244] [0.14950507 0.31904232 0.51084756] [0.85049493 0.68095768 0.51084756] [0.14950507 0.68095768 0.48915244] [0.35049493 0.98915244 0.18095768] [0.64950507 0.01084756 0.18095768] [0.35049493 0.01084756 0.81904232] [0.64950507 0.98915244 0.81904232] [0.98915244 0.81904232 0.64950507] [0.01084756 0.81904232 0.35049493] [0.01084756 0.18095768 0.64950507] [0.98915244 0.18095768 0.35049493] [0.81904232 0.35049493 0.01084756] [0.81904232 0.64950507 0.98915244] [0.18095768 0.35049493 0.98915244] [0.18095768 0.64950507 0.01084756] [0.01084756 0.64950507 0.18095768] [0.98915244 0.35049493 0.18095768] [0.98915244 0.64950507 0.81904232] [0.01084756 0.35049493 0.81904232] [0.18095768 0.01084756 0.64950507] [0.18095768 0.98915244 0.35049493] [0.81904232 0.98915244 0.64950507] [0.81904232 0.01084756 0.35049493] [0.64950507 0.18095768 0.01084756] [0.35049493 0.18095768 0.98915244] [0.64950507 0.81904232 0.98915244] [0.35049493 0.81904232 0.01084756] [0.14950507 0.51084756 0.31904232] [0.85049493 0.48915244 0.31904232] [0.14950507 0.48915244 0.68095768] [0.85049493 0.51084756 0.68095768] [0.51084756 0.68095768 0.85049493] [0.48915244 0.68095768 0.14950507] [0.48915244 0.31904232 0.85049493] [0.51084756 0.31904232 0.14950507] [0.68095768 0.14950507 0.48915244] [0.68095768 0.85049493 0.51084756] [0.31904232 0.14950507 0.51084756] [0.31904232 0.85049493 0.48915244]] cellpar = Cell([[12.573304546923469, 1.0123354560790989e-32, 7.4582414942005056e-34], [2.130720419523151e-33, 12.573304546923469, 1.575754539083947e-19], [-7.166098593646062e-34, 1.5757545390839984e-19, 12.573304546923469]]) forces = [[-6.61239227e-30 6.29405984e-11 6.29405984e-11] [ 1.65309807e-29 -6.29405984e-11 6.29405984e-11] [-9.91858841e-30 6.29405984e-11 -6.29405984e-11] [-1.73575297e-29 -6.29405984e-11 -6.29405984e-11] [ 6.29405984e-11 -5.82358664e-30 6.29405984e-11] [ 6.29405984e-11 1.24359789e-29 -6.29405984e-11] [-6.29405984e-11 -1.90483712e-29 6.29405984e-11] [-6.29405984e-11 1.24359789e-29 -6.29405984e-11] [ 6.29405984e-11 6.29405984e-11 -9.12978278e-30] [-6.29405984e-11 6.29405984e-11 1.64932373e-29] [ 6.29405984e-11 -6.29405984e-11 -1.81463353e-29] [-6.29405984e-11 -6.29405984e-11 8.30323375e-30] [ 1.32247845e-29 -6.29405984e-11 -6.29405984e-11] [ 1.42534265e-44 6.29405984e-11 -6.29405984e-11] [-1.42534265e-44 -6.29405984e-11 6.29405984e-11] [ 9.91858841e-30 6.29405984e-11 6.29405984e-11] [-6.29405984e-11 5.82358664e-30 -6.29405984e-11] [-6.29405984e-11 -1.24359789e-29 6.29405984e-11] [ 6.29405984e-11 -2.06259824e-29 -6.29405984e-11] [ 6.29405984e-11 -5.82358664e-30 6.29405984e-11] [-6.29405984e-11 -6.29405984e-11 5.82358664e-30] [ 6.29405984e-11 -6.29405984e-11 -1.40135902e-29] [-6.29405984e-11 6.29405984e-11 -1.86350967e-29] [ 6.29405984e-11 6.29405984e-11 -3.34393954e-30] [ 7.43894130e-30 4.32134342e-10 -4.32134342e-10] [-1.65309807e-29 -4.32134342e-10 -4.32134342e-10] [ 1.98371768e-29 4.32134342e-10 4.32134342e-10] [ 1.65309807e-29 -4.32134342e-10 4.32134342e-10] [-4.32134342e-10 -1.44214355e-29 4.32134342e-10] [-4.32134342e-10 -5.41574133e-30 -4.32134342e-10] [ 4.32134342e-10 -4.50284708e-30 4.32134342e-10] [ 4.32134342e-10 -1.20281336e-29 -4.32134342e-10] [ 4.32134342e-10 -4.32134342e-10 -2.60794672e-29] [-4.32134342e-10 -4.32134342e-10 -4.58919229e-30] [ 4.32134342e-10 4.32134342e-10 2.02936239e-29] [-4.32134342e-10 4.32134342e-10 5.41574133e-30] [ 6.61239227e-30 -4.32134342e-10 4.32134342e-10] [ 4.62867459e-29 4.32134342e-10 4.32134342e-10] [-6.61239227e-30 -4.32134342e-10 -4.32134342e-10] [ 1.32247845e-29 4.32134342e-10 -4.32134342e-10] [ 4.32134342e-10 -1.53343297e-29 -4.32134342e-10] [ 4.32134342e-10 2.10954519e-30 4.32134342e-10] [-4.32134342e-10 -5.41574133e-30 -4.32134342e-10] [-4.32134342e-10 1.20281336e-29 4.32134342e-10] [-4.32134342e-10 4.32134342e-10 -1.11152394e-29] [ 4.32134342e-10 4.32134342e-10 8.69721639e-31] [-4.32134342e-10 -4.32134342e-10 -3.02122123e-29] [ 4.32134342e-10 -4.32134342e-10 -1.20281336e-29] [ 5.77743943e-10 5.77743943e-10 1.01649558e-10] [-5.77743943e-10 -5.77743943e-10 1.01649558e-10] [-5.77743943e-10 5.77743943e-10 -1.01649558e-10] [ 5.77743943e-10 -5.77743943e-10 -1.01649558e-10] [ 1.01649558e-10 5.77743943e-10 5.77743943e-10] [ 1.01649558e-10 -5.77743943e-10 -5.77743943e-10] [-1.01649558e-10 -5.77743943e-10 5.77743943e-10] [-1.01649558e-10 5.77743943e-10 -5.77743943e-10] [ 5.77743943e-10 1.01649558e-10 5.77743943e-10] [-5.77743943e-10 1.01649558e-10 -5.77743943e-10] [ 5.77743943e-10 -1.01649558e-10 -5.77743943e-10] [-5.77743943e-10 -1.01649558e-10 5.77743943e-10] [ 5.77743943e-10 5.77743943e-10 -1.01649558e-10] [-5.77743943e-10 -5.77743943e-10 -1.01649558e-10] [ 5.77743943e-10 -5.77743943e-10 1.01649558e-10] [-5.77743943e-10 5.77743943e-10 1.01649558e-10] [ 5.77743943e-10 1.01649558e-10 -5.77743943e-10] [-5.77743943e-10 1.01649558e-10 5.77743943e-10] [-5.77743943e-10 -1.01649558e-10 -5.77743943e-10] [ 5.77743943e-10 -1.01649558e-10 5.77743943e-10] [ 1.01649558e-10 5.77743943e-10 -5.77743943e-10] [ 1.01649558e-10 -5.77743943e-10 5.77743943e-10] [-1.01649558e-10 5.77743943e-10 5.77743943e-10] [-1.01649558e-10 -5.77743943e-10 -5.77743943e-10] [ 1.36460247e-09 1.36460247e-09 3.41997164e-10] [-1.36460247e-09 -1.36460247e-09 3.41997164e-10] [-1.36460247e-09 1.36460247e-09 -3.41997164e-10] [ 1.36460247e-09 -1.36460247e-09 -3.41997164e-10] [ 3.41997164e-10 1.36460247e-09 1.36460247e-09] [ 3.41997164e-10 -1.36460247e-09 -1.36460247e-09] [-3.41997164e-10 -1.36460247e-09 1.36460247e-09] [-3.41997164e-10 1.36460247e-09 -1.36460247e-09] [ 1.36460247e-09 3.41997164e-10 1.36460247e-09] [-1.36460247e-09 3.41997164e-10 -1.36460247e-09] [ 1.36460247e-09 -3.41997164e-10 -1.36460247e-09] [-1.36460247e-09 -3.41997164e-10 1.36460247e-09] [ 1.36460247e-09 1.36460247e-09 -3.41997164e-10] [-1.36460247e-09 -1.36460247e-09 -3.41997164e-10] [ 1.36460247e-09 -1.36460247e-09 3.41997164e-10] [-1.36460247e-09 1.36460247e-09 3.41997164e-10] [ 1.36460247e-09 3.41997164e-10 -1.36460247e-09] [-1.36460247e-09 3.41997164e-10 1.36460247e-09] [-1.36460247e-09 -3.41997164e-10 -1.36460247e-09] [ 1.36460247e-09 -3.41997164e-10 1.36460247e-09] [ 3.41997164e-10 1.36460247e-09 -1.36460247e-09] [ 3.41997164e-10 -1.36460247e-09 1.36460247e-09] [-3.41997164e-10 1.36460247e-09 1.36460247e-09] [-3.41997164e-10 -1.36460247e-09 -1.36460247e-09] [ 2.64621408e-10 -1.50686948e-09 3.05565686e-09] [-2.64621408e-10 1.50686948e-09 3.05565686e-09] [-2.64621408e-10 -1.50686948e-09 -3.05565686e-09] [ 2.64621408e-10 1.50686948e-09 -3.05565686e-09] [ 3.05565686e-09 2.64621408e-10 -1.50686948e-09] [ 3.05565686e-09 -2.64621408e-10 1.50686948e-09] [-3.05565686e-09 -2.64621408e-10 -1.50686948e-09] [-3.05565686e-09 2.64621408e-10 1.50686948e-09] [-1.50686948e-09 3.05565686e-09 2.64621408e-10] [ 1.50686948e-09 3.05565686e-09 -2.64621408e-10] [-1.50686948e-09 -3.05565686e-09 -2.64621408e-10] [ 1.50686948e-09 -3.05565686e-09 2.64621408e-10] [-1.50686948e-09 2.64621408e-10 -3.05565686e-09] [ 1.50686948e-09 -2.64621408e-10 -3.05565686e-09] [-1.50686948e-09 -2.64621408e-10 3.05565686e-09] [ 1.50686948e-09 2.64621408e-10 3.05565686e-09] [ 2.64621408e-10 3.05565686e-09 1.50686948e-09] [-2.64621408e-10 3.05565686e-09 -1.50686948e-09] [-2.64621408e-10 -3.05565686e-09 1.50686948e-09] [ 2.64621408e-10 -3.05565686e-09 -1.50686948e-09] [ 3.05565686e-09 -1.50686948e-09 -2.64621408e-10] [ 3.05565686e-09 1.50686948e-09 2.64621408e-10] [-3.05565686e-09 -1.50686948e-09 2.64621408e-10] [-3.05565686e-09 1.50686948e-09 -2.64621408e-10] [-2.64621408e-10 1.50686948e-09 -3.05565686e-09] [ 2.64621408e-10 -1.50686948e-09 -3.05565686e-09] [ 2.64621408e-10 1.50686948e-09 3.05565686e-09] [-2.64621408e-10 -1.50686948e-09 3.05565686e-09] [-3.05565686e-09 -2.64621408e-10 1.50686948e-09] [-3.05565686e-09 2.64621408e-10 -1.50686948e-09] [ 3.05565686e-09 2.64621408e-10 1.50686948e-09] [ 3.05565686e-09 -2.64621408e-10 -1.50686948e-09] [ 1.50686948e-09 -3.05565686e-09 -2.64621408e-10] [-1.50686948e-09 -3.05565686e-09 2.64621408e-10] [ 1.50686948e-09 3.05565686e-09 2.64621408e-10] [-1.50686948e-09 3.05565686e-09 -2.64621408e-10] [ 1.50686948e-09 -2.64621408e-10 3.05565686e-09] [-1.50686948e-09 2.64621408e-10 3.05565686e-09] [ 1.50686948e-09 2.64621408e-10 -3.05565686e-09] [-1.50686948e-09 -2.64621408e-10 -3.05565686e-09] [-2.64621408e-10 -3.05565686e-09 -1.50686948e-09] [ 2.64621408e-10 -3.05565686e-09 1.50686948e-09] [ 2.64621408e-10 3.05565686e-09 -1.50686948e-09] [-2.64621408e-10 3.05565686e-09 1.50686948e-09] [-3.05565686e-09 1.50686948e-09 2.64621408e-10] [-3.05565686e-09 -1.50686948e-09 -2.64621408e-10] [ 3.05565686e-09 1.50686948e-09 -2.64621408e-10] [ 3.05565686e-09 -1.50686948e-09 2.64621408e-10]] stress = [ 2.96836623e-11 2.96836623e-11 2.96836623e-11 2.38018262e-29 -9.29895107e-62 2.95577342e-61] energy per atom = -6.106296738858506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0