element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 14:55:45 -316.538075 0.7346 BFGS: 1 14:55:46 -316.724813 0.4964 BFGS: 2 14:55:46 -316.836415 0.4584 BFGS: 3 14:55:46 -316.924510 0.4869 BFGS: 4 14:55:46 -317.166514 0.7528 BFGS: 5 14:55:46 -317.371385 0.7839 BFGS: 6 14:55:46 -317.521240 0.4536 BFGS: 7 14:55:46 -317.553242 0.1979 BFGS: 8 14:55:46 -317.555973 0.2309 BFGS: 9 14:55:47 -317.558389 0.2337 BFGS: 10 14:55:47 -317.589202 0.2431 BFGS: 11 14:55:47 -317.619357 0.2763 BFGS: 12 14:55:47 -317.650452 0.3142 BFGS: 13 14:55:47 -317.682223 0.3350 BFGS: 14 14:55:47 -317.714227 0.3440 BFGS: 15 14:55:47 -317.746033 0.3445 BFGS: 16 14:55:47 -317.777246 0.3386 BFGS: 17 14:55:47 -317.807523 0.3277 BFGS: 18 14:55:48 -317.836568 0.3129 BFGS: 19 14:55:48 -317.864138 0.2952 BFGS: 20 14:55:48 -317.890030 0.2753 BFGS: 21 14:55:49 -317.914083 0.2535 BFGS: 22 14:55:49 -317.936166 0.2304 BFGS: 23 14:55:49 -317.956175 0.2064 BFGS: 24 14:55:49 -317.974027 0.1818 BFGS: 25 14:55:50 -317.989660 0.1570 BFGS: 26 14:55:50 -318.003035 0.1326 BFGS: 27 14:55:50 -318.014135 0.1092 BFGS: 28 14:55:50 -318.022983 0.0880 BFGS: 29 14:55:50 -318.029679 0.0708 BFGS: 30 14:55:51 -318.034521 0.0610 BFGS: 31 14:55:51 -318.038366 0.0639 BFGS: 32 14:55:51 -318.042170 0.0810 BFGS: 33 14:55:51 -318.051105 0.1337 BFGS: 34 14:55:52 -318.102999 0.2692 BFGS: 35 14:55:52 -317.935306 2.5682 BFGS: 36 14:55:52 -318.131768 0.2964 BFGS: 37 14:55:52 -318.160119 0.2700 BFGS: 38 14:55:53 -318.201994 0.3157 BFGS: 39 14:55:53 -318.209975 0.2381 BFGS: 40 14:55:53 -318.235437 0.1616 BFGS: 41 14:55:53 -318.252291 0.0567 BFGS: 42 14:55:54 -318.256683 0.0014 BFGS: 43 14:55:54 -318.256497 0.0013 BFGS: 44 14:55:54 -318.256338 0.0006 BFGS: 45 14:55:54 -318.256302 0.0001 BFGS: 46 14:55:54 -318.256303 0.0000 BFGS: 47 14:55:54 -318.256304 0.0000 BFGS: 48 14:55:54 -318.256304 0.0000 BFGS: 49 14:55:54 -318.256304 0.0000 Minimization converged after 49 steps. Maximum force component: 3.1885809236561257e-10 eV/Angstrom Maximum stress component: 1.6476798098520265e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 3.78011009e-54 5.00000000e-01] [4.03211743e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.03211743e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.78011009e-54 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.85913018e-01 0.00000000e+00 2.50000000e-01] [3.14086982e-01 0.00000000e+00 7.50000000e-01] [8.14086982e-01 5.00000000e-01 2.50000000e-01] [6.85913018e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.85913018e-01 0.00000000e+00] [7.50000000e-01 3.14086982e-01 1.50432545e-36] [2.50000000e-01 8.14086982e-01 5.00000000e-01] [7.50000000e-01 6.85913018e-01 5.00000000e-01] [2.40078938e-33 2.50000000e-01 1.85913018e-01] [2.05521834e-33 7.50000000e-01 3.14086982e-01] [5.00000000e-01 2.50000000e-01 8.14086982e-01] [5.00000000e-01 7.50000000e-01 6.85913018e-01] [8.14086982e-01 2.58807090e-34 7.50000000e-01] [6.85913018e-01 2.59111317e-34 2.50000000e-01] [1.85913018e-01 5.00000000e-01 7.50000000e-01] [3.14086982e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.14086982e-01 2.74501625e-36] [2.50000000e-01 6.85913018e-01 4.07284315e-36] [7.50000000e-01 1.85913018e-01 5.00000000e-01] [2.50000000e-01 3.14086982e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.14086982e-01] [0.00000000e+00 2.50000000e-01 6.85913018e-01] [5.00000000e-01 7.50000000e-01 1.85913018e-01] [5.00000000e-01 2.50000000e-01 3.14086982e-01] [1.11001347e-01 1.11001347e-01 1.11001347e-01] [3.88998653e-01 8.88998653e-01 6.11001347e-01] [8.88998653e-01 6.11001347e-01 3.88998653e-01] [6.11001347e-01 3.88998653e-01 8.88998653e-01] [6.11001347e-01 6.11001347e-01 6.11001347e-01] [8.88998653e-01 3.88998653e-01 1.11001347e-01] [3.88998653e-01 1.11001347e-01 8.88998653e-01] [1.11001347e-01 8.88998653e-01 3.88998653e-01] [8.88998653e-01 8.88998653e-01 8.88998653e-01] [6.11001347e-01 1.11001347e-01 3.88998653e-01] [1.11001347e-01 3.88998653e-01 6.11001347e-01] [3.88998653e-01 6.11001347e-01 1.11001347e-01] [3.88998653e-01 3.88998653e-01 3.88998653e-01] [1.11001347e-01 6.11001347e-01 8.88998653e-01] [6.11001347e-01 8.88998653e-01 1.11001347e-01] [8.88998653e-01 1.11001347e-01 6.11001347e-01]] cellpar = Cell([[8.285859591839403, -1.045120001838238e-37, 0.0], [-3.59056394221049e-36, 8.285859591839403, 0.0], [0.0, 0.0, 8.285859591839403]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.18858092e-10 -1.77027248e-30 -9.53223643e-31] [ 3.18858092e-10 -1.36174806e-30 -1.63409767e-30] [ 3.18858092e-10 -1.90644729e-30 -1.08939845e-30] [-3.18858092e-10 -8.17048837e-31 -1.63409767e-30] [ 5.44699225e-31 -3.18858092e-10 -3.40437016e-32] [-1.63409767e-30 3.18858092e-10 -5.44699225e-31] [ 5.44699225e-31 3.18858092e-10 6.04275703e-31] [-1.63409767e-30 -3.18858092e-10 -1.63409767e-30] [-2.17879690e-30 -5.44699225e-31 -3.18858092e-10] [-1.49792287e-30 -1.63409767e-30 3.18858092e-10] [ 5.44699225e-31 5.44699225e-31 3.18858092e-10] [-1.63409767e-30 -1.49792287e-30 -3.18858092e-10] [ 3.18858092e-10 -1.22557326e-30 -2.72349612e-31] [-3.18858092e-10 4.02185152e-48 -1.08939845e-30] [-3.18858092e-10 6.80874031e-31 -6.80874031e-32] [ 3.18858092e-10 -5.44699225e-31 0.00000000e+00] [-1.12344215e-30 3.18858092e-10 -2.17879690e-30] [-5.44699225e-31 -3.18858092e-10 5.44699225e-31] [ 1.63409767e-30 -3.18858092e-10 0.00000000e+00] [ 5.44699225e-31 3.18858092e-10 -2.72349612e-30] [-2.17879690e-30 -1.08939845e-30 3.18858092e-10] [ 5.44699225e-31 9.53223643e-31 -3.18858092e-10] [-5.90094900e-67 1.36174806e-30 -3.18858092e-10] [-5.44699225e-31 2.72349612e-31 3.18858092e-10] [-2.59497452e-10 -2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 -2.59497452e-10 2.59497452e-10] [-2.59497452e-10 2.59497452e-10 2.59497452e-10] [-2.59497452e-10 -2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 -2.59497452e-10 2.59497452e-10] [-2.59497452e-10 2.59497452e-10 2.59497452e-10] [ 2.59497452e-10 2.59497452e-10 2.59497452e-10] [-2.59497452e-10 -2.59497452e-10 2.59497452e-10] [-2.59497452e-10 2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 -2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 2.59497452e-10 2.59497452e-10] [-2.59497452e-10 -2.59497452e-10 2.59497452e-10] [-2.59497452e-10 2.59497452e-10 -2.59497452e-10] [ 2.59497452e-10 -2.59497452e-10 -2.59497452e-10]] stress = [ 1.64767981e-11 1.64767981e-11 1.64767981e-11 0.00000000e+00 0.00000000e+00 -1.53201857e-32] energy per atom = -6.5343265703759705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0