element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', '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: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] 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 = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 18:35:36 -153.347065 11.3800 BFGS: 1 18:35:36 -149.283716 78.9686 BFGS: 2 18:35:36 -156.487904 5.1749 BFGS: 3 18:35:36 -157.572133 2.8150 BFGS: 4 18:35:36 -153.646319 14.8163 BFGS: 5 18:35:36 -157.636809 8.6701 BFGS: 6 18:35:36 -157.461609 3.6373 BFGS: 7 18:35:36 -157.578166 3.6252 BFGS: 8 18:35:36 -157.751270 4.4983 BFGS: 9 18:35:36 -157.802596 2.1004 BFGS: 10 18:35:36 -157.829451 0.9595 BFGS: 11 18:35:36 -157.848013 1.2948 BFGS: 12 18:35:36 -157.863897 1.4155 BFGS: 13 18:35:36 -157.914397 1.5367 BFGS: 14 18:35:36 -157.945232 1.2247 BFGS: 15 18:35:36 -157.965086 0.4671 BFGS: 16 18:35:36 -157.984759 0.6874 BFGS: 17 18:35:37 -158.012471 1.1220 BFGS: 18 18:35:37 -158.045058 0.6671 BFGS: 19 18:35:37 -158.050490 0.4342 BFGS: 20 18:35:37 -158.072252 0.7408 BFGS: 21 18:35:37 -158.086110 0.8254 BFGS: 22 18:35:37 -158.092005 0.3433 BFGS: 23 18:35:37 -158.094076 0.1057 BFGS: 24 18:35:37 -158.094154 0.0770 BFGS: 25 18:35:37 -158.093736 0.0723 BFGS: 26 18:35:37 -158.092955 0.0406 BFGS: 27 18:35:37 -158.092443 0.0384 BFGS: 28 18:35:37 -158.092064 0.0843 BFGS: 29 18:35:37 -158.092130 0.0796 BFGS: 30 18:35:37 -158.092443 0.0372 BFGS: 31 18:35:37 -158.092771 0.0374 BFGS: 32 18:35:37 -158.093098 0.0974 BFGS: 33 18:35:37 -158.093394 0.1841 BFGS: 34 18:35:37 -158.093617 0.2611 BFGS: 35 18:35:37 -158.093665 0.2668 BFGS: 36 18:35:37 -158.093574 0.1617 BFGS: 37 18:35:37 -158.093613 0.0329 BFGS: 38 18:35:37 -158.093779 0.0133 BFGS: 39 18:35:37 -158.093913 0.0185 BFGS: 40 18:35:37 -158.094035 0.0137 BFGS: 41 18:35:37 -158.094056 0.0046 BFGS: 42 18:35:37 -158.094007 0.0006 BFGS: 43 18:35:37 -158.093977 0.0005 BFGS: 44 18:35:37 -158.093971 0.0001 BFGS: 45 18:35:37 -158.093970 0.0000 BFGS: 46 18:35:37 -158.093970 0.0000 BFGS: 47 18:35:37 -158.093970 0.0000 BFGS: 48 18:35:37 -158.093970 0.0000 BFGS: 49 18:35:37 -158.093970 0.0000 Minimization converged after 49 steps. Maximum force component: 2.099530750194546e-09 eV/Angstrom Maximum stress component: 1.802791997929462e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.83069119 0.66930881 0.25 ] [0.16930881 0.33069119 0.25 ] [0.66930881 0.16930881 0.75 ] [0.33069119 0.83069119 0.75 ] [0. 0.5 0.96763512] [0.5 0. 0.03236488] [0.5 0. 0.46763512] [0. 0.5 0.53236488] [0.67848339 0.34634514 0.08285418] [0.32151661 0.65365486 0.08285418] [0.34634514 0.32151661 0.91714582] [0.65365486 0.67848339 0.91714582] [0.17848339 0.15365486 0.58285418] [0.82151661 0.84634514 0.58285418] [0.84634514 0.17848339 0.41714582] [0.15365486 0.82151661 0.41714582] [0.78983436 0.55289904 0.05645997] [0.21016564 0.44710096 0.05645997] [0.55289904 0.21016564 0.94354003] [0.44710096 0.78983436 0.94354003] [0.28983436 0.94710096 0.55645997] [0.71016564 0.05289904 0.55645997] [0.05289904 0.28983436 0.44354003] [0.94710096 0.71016564 0.44354003]] cellpar = Cell([[6.798241608687099, -7.593920099393569e-35, 1.3494957151268436e-37], [-3.416355119715495e-34, 6.798241608687098, -2.5671785050485286e-19], [5.702380739514403e-36, -2.6330767193500193e-19, 7.185248360851449]]) forces = [[ 3.18740923e-10 -3.18740923e-10 1.22135491e-29] [-3.18740923e-10 3.18740923e-10 -1.25678092e-29] [-3.18740923e-10 -3.18740923e-10 1.27449392e-29] [ 3.18740923e-10 3.18740923e-10 -1.18814302e-29] [-6.70358379e-31 -2.58536269e-29 7.02074495e-10] [ 6.70358379e-31 2.70686515e-29 -7.02074495e-10] [ 5.57182700e-46 -2.57279347e-29 7.02074495e-10] [-6.70358379e-31 2.57279347e-29 -7.02074495e-10] [ 3.11409195e-10 -3.96887951e-11 -1.43475124e-11] [-3.11409195e-10 3.96887951e-11 -1.43475124e-11] [-3.96887951e-11 -3.11409195e-10 1.43475124e-11] [ 3.96887951e-11 3.11409195e-10 1.43475124e-11] [ 3.11409195e-10 3.96887951e-11 -1.43475124e-11] [-3.11409195e-10 -3.96887951e-11 -1.43475124e-11] [-3.96887951e-11 3.11409195e-10 1.43475124e-11] [ 3.96887951e-11 -3.11409195e-10 1.43475124e-11] [ 2.09953075e-09 2.63203830e-10 5.50568056e-10] [-2.09953075e-09 -2.63203830e-10 5.50568056e-10] [ 2.63203830e-10 -2.09953075e-09 -5.50568056e-10] [-2.63203830e-10 2.09953075e-09 -5.50568056e-10] [ 2.09953075e-09 -2.63203830e-10 5.50568056e-10] [-2.09953075e-09 2.63203830e-10 5.50568056e-10] [ 2.63203830e-10 2.09953075e-09 -5.50568056e-10] [-2.63203830e-10 -2.09953075e-09 -5.50568056e-10]] stress = [-1.08905067e-11 -1.08905067e-11 1.80279200e-11 -5.42067767e-30 -2.58393769e-31 1.38655514e-49] energy per atom = -6.491235666688605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0