element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/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: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] 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 = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 17:25:32 -316.258560 2.989414 BFGS: 1 17:25:33 -304.116654 47.901388 BFGS: 2 17:25:33 -316.724505 2.959128 BFGS: 3 17:25:34 -317.018572 2.858456 BFGS: 4 17:25:34 -317.584874 2.208743 BFGS: 5 17:25:34 -317.609608 0.939891 BFGS: 6 17:25:35 -317.639287 0.316315 BFGS: 7 17:25:35 -317.665010 0.280184 BFGS: 8 17:25:36 -317.697840 0.612853 BFGS: 9 17:25:36 -317.750996 0.596964 BFGS: 10 17:25:37 -317.777877 0.178349 BFGS: 11 17:25:37 -317.791718 0.254245 BFGS: 12 17:25:38 -317.803823 0.468560 BFGS: 13 17:25:38 -317.815862 0.400474 BFGS: 14 17:25:38 -317.825282 0.160801 BFGS: 15 17:25:39 -317.832813 0.203096 BFGS: 16 17:25:39 -317.843363 0.324719 BFGS: 17 17:25:40 -317.858172 0.267565 BFGS: 18 17:25:40 -317.873155 0.152228 BFGS: 19 17:25:41 -317.884381 0.157039 BFGS: 20 17:25:41 -317.890277 0.248061 BFGS: 21 17:25:42 -317.893244 0.196873 BFGS: 22 17:25:42 -317.895885 0.102709 BFGS: 23 17:25:43 -317.900364 0.178787 BFGS: 24 17:25:43 -317.908489 0.334442 BFGS: 25 17:25:44 -317.920511 0.338414 BFGS: 26 17:25:44 -317.931815 0.173938 BFGS: 27 17:25:45 -317.937600 0.044137 BFGS: 28 17:25:45 -317.938194 0.079187 BFGS: 29 17:25:46 -317.937165 0.064334 BFGS: 30 17:25:46 -317.936206 0.023104 BFGS: 31 17:25:47 -317.935863 0.022899 BFGS: 32 17:25:47 -317.935694 0.030477 BFGS: 33 17:25:48 -317.935596 0.065539 BFGS: 34 17:25:49 -317.935614 0.115187 BFGS: 35 17:25:49 -317.936004 0.178659 BFGS: 36 17:25:50 -317.937143 0.226052 BFGS: 37 17:25:51 -317.938666 0.204469 BFGS: 38 17:25:52 -317.940407 0.112675 BFGS: 39 17:25:54 -317.941171 0.027362 BFGS: 40 17:25:54 -317.941250 0.002875 BFGS: 41 17:25:56 -317.941243 0.000300 BFGS: 42 17:25:56 -317.941240 0.000042 BFGS: 43 17:25:56 -317.941240 0.000003 BFGS: 44 17:25:57 -317.941240 0.000001 BFGS: 45 17:25:58 -317.941240 0.000000 BFGS: 46 17:25:59 -317.941240 0.000000 BFGS: 47 17:25:59 -317.941240 0.000000 Minimization converged after 47 steps. Maximum force component: 2.1745536645210957e-09 eV/Angstrom Maximum stress component: 3.341800922917729e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.32773463e-01 8.45636879e-33 2.50000000e-01] [7.67226537e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 7.32773463e-01 7.50000000e-01] [5.00000000e-01 2.67226537e-01 7.50000000e-01] [2.67226537e-01 5.00000000e-01 2.50000000e-01] [7.32773463e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.67226537e-01 7.50000000e-01] [4.88063754e-17 2.32773463e-01 7.50000000e-01] [8.60271915e-01 3.60271915e-01 0.00000000e+00] [1.39728085e-01 6.39728085e-01 1.30535891e-32] [1.39728085e-01 3.60271915e-01 5.00000000e-01] [8.60271915e-01 6.39728085e-01 5.00000000e-01] [6.39728085e-01 1.39728085e-01 5.00000000e-01] [3.60271915e-01 8.60271915e-01 5.00000000e-01] [3.60271915e-01 1.39728085e-01 1.52412405e-32] [6.39728085e-01 8.60271915e-01 4.62841940e-33] [1.71200606e-01 9.21765749e-01 9.44443585e-01] [8.28799394e-01 7.82342509e-02 9.44443585e-01] [5.78234251e-01 6.71200606e-01 4.44443585e-01] [4.21765749e-01 3.28799394e-01 4.44443585e-01] [8.28799394e-01 9.21765749e-01 5.55556415e-01] [1.71200606e-01 7.82342509e-02 5.55556415e-01] [4.21765749e-01 6.71200606e-01 5.55564149e-02] [5.78234251e-01 3.28799394e-01 5.55564149e-02] [3.28799394e-01 5.78234251e-01 5.55556415e-01] [6.71200606e-01 4.21765749e-01 5.55556415e-01] [9.21765749e-01 8.28799394e-01 5.55564149e-02] [7.82342509e-02 1.71200606e-01 5.55564149e-02] [6.71200606e-01 5.78234251e-01 9.44443585e-01] [3.28799394e-01 4.21765749e-01 9.44443585e-01] [7.82342509e-02 8.28799394e-01 4.44443585e-01] [9.21765749e-01 1.71200606e-01 4.44443585e-01] [2.13083498e-01 5.77250649e-02 6.24070436e-02] [7.86916502e-01 9.42274935e-01 6.24070436e-02] [4.42274935e-01 7.13083498e-01 5.62407044e-01] [5.57725065e-01 2.86916502e-01 5.62407044e-01] [7.86916502e-01 5.77250649e-02 4.37592956e-01] [2.13083498e-01 9.42274935e-01 4.37592956e-01] [5.57725065e-01 7.13083498e-01 9.37592956e-01] [4.42274935e-01 2.86916502e-01 9.37592956e-01] [2.86916502e-01 4.42274935e-01 4.37592956e-01] [7.13083498e-01 5.57725065e-01 4.37592956e-01] [5.77250649e-02 7.86916502e-01 9.37592956e-01] [9.42274935e-01 2.13083498e-01 9.37592956e-01] [7.13083498e-01 4.42274935e-01 6.24070436e-02] [2.86916502e-01 5.57725065e-01 6.24070436e-02] [9.42274935e-01 7.86916502e-01 5.62407044e-01] [5.77250649e-02 2.13083498e-01 5.62407044e-01]] cellpar = Cell([[9.038790360308424, 1.26465829546379e-34, 3.3442548054122633e-38], [3.436981861530034e-36, 9.038790360308422, 3.9278398085355904e-19], [-5.525577959827909e-36, 3.490931806806762e-19, 7.989305140724559]]) forces = [[ 8.90489416e-10 1.24592427e-44 3.29471466e-48] [-8.90489416e-10 1.78258709e-30 -6.30245049e-30] [ 3.56517417e-30 8.90489416e-10 3.55453219e-29] [-3.56517417e-30 -8.90489416e-10 -3.86965472e-29] [-8.90489416e-10 -1.24592427e-44 -3.29471466e-48] [ 8.90489416e-10 -3.56517417e-30 6.30245049e-30] [-3.56517417e-30 -8.90489416e-10 -3.86965472e-29] [ 3.56517417e-30 8.90489416e-10 3.71209346e-29] [ 5.79160140e-10 5.79160140e-10 2.51676183e-29] [-5.79160140e-10 -5.79160140e-10 -2.35920057e-29] [-5.79160140e-10 5.79160140e-10 2.51676183e-29] [ 5.79160140e-10 -5.79160140e-10 -2.43798120e-29] [-5.79160140e-10 -5.79160140e-10 -2.51676183e-29] [ 5.79160140e-10 5.79160140e-10 2.35920057e-29] [ 5.79160140e-10 -5.79160140e-10 -2.51676183e-29] [-5.79160140e-10 5.79160140e-10 2.39859088e-29] [ 9.81854266e-10 4.91554832e-10 4.67461787e-11] [-9.81854266e-10 -4.91554832e-10 4.67461787e-11] [-4.91554832e-10 9.81854266e-10 4.67461787e-11] [ 4.91554832e-10 -9.81854266e-10 4.67461787e-11] [-9.81854266e-10 4.91554832e-10 -4.67461787e-11] [ 9.81854266e-10 -4.91554832e-10 -4.67461787e-11] [ 4.91554832e-10 9.81854266e-10 -4.67461787e-11] [-4.91554832e-10 -9.81854266e-10 -4.67461787e-11] [-9.81854266e-10 -4.91554832e-10 -4.67461787e-11] [ 9.81854266e-10 4.91554832e-10 -4.67461787e-11] [ 4.91554832e-10 -9.81854266e-10 -4.67461787e-11] [-4.91554832e-10 9.81854266e-10 -4.67461787e-11] [ 9.81854266e-10 -4.91554832e-10 4.67461787e-11] [-9.81854266e-10 4.91554832e-10 4.67461787e-11] [-4.91554832e-10 -9.81854266e-10 4.67461787e-11] [ 4.91554832e-10 9.81854266e-10 4.67461787e-11] [-2.05002217e-09 -2.88661160e-10 -2.17455366e-09] [ 2.05002217e-09 2.88661160e-10 -2.17455366e-09] [ 2.88661160e-10 -2.05002217e-09 -2.17455366e-09] [-2.88661160e-10 2.05002217e-09 -2.17455366e-09] [ 2.05002217e-09 -2.88661160e-10 2.17455366e-09] [-2.05002217e-09 2.88661160e-10 2.17455366e-09] [-2.88661160e-10 -2.05002217e-09 2.17455366e-09] [ 2.88661160e-10 2.05002217e-09 2.17455366e-09] [ 2.05002217e-09 2.88661160e-10 2.17455366e-09] [-2.05002217e-09 -2.88661160e-10 2.17455366e-09] [-2.88661160e-10 2.05002217e-09 2.17455366e-09] [ 2.88661160e-10 -2.05002217e-09 2.17455366e-09] [-2.05002217e-09 2.88661160e-10 -2.17455366e-09] [ 2.05002217e-09 -2.88661160e-10 -2.17455366e-09] [ 2.88661160e-10 2.05002217e-09 -2.17455366e-09] [-2.88661160e-10 -2.05002217e-09 -2.17455366e-09]] stress = [ 1.48354257e-11 1.48354257e-11 -3.34180092e-11 -1.01996898e-28 2.18479708e-32 1.33998535e-49] energy per atom = -6.527762729546026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0