element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 17:25:31 -236.992264 1.077038 BFGS: 1 17:25:32 -237.321874 0.564018 BFGS: 2 17:25:32 -237.218861 5.576416 BFGS: 3 17:25:33 -237.605871 0.273257 BFGS: 4 17:25:34 -237.652501 0.244948 BFGS: 5 17:25:35 -237.694024 0.222891 BFGS: 6 17:25:36 -237.733365 0.212099 BFGS: 7 17:25:36 -237.778387 0.269665 BFGS: 8 17:25:37 -237.833120 0.365971 BFGS: 9 17:25:37 -237.848916 0.260540 BFGS: 10 17:25:38 -237.862953 0.201722 BFGS: 11 17:25:38 -237.872584 0.292299 BFGS: 12 17:25:39 -237.905588 0.517800 BFGS: 13 17:25:39 -237.934420 0.368562 BFGS: 14 17:25:39 -237.959125 0.226569 BFGS: 15 17:25:39 -237.969292 0.109331 BFGS: 16 17:25:40 -237.980656 0.187984 BFGS: 17 17:25:41 -237.988745 0.226710 BFGS: 18 17:25:41 -237.996498 0.174115 BFGS: 19 17:25:41 -238.002173 0.118203 BFGS: 20 17:25:41 -238.007516 0.070237 BFGS: 21 17:25:41 -238.009040 0.178065 BFGS: 22 17:25:41 -238.010371 0.216271 BFGS: 23 17:25:41 -238.014666 0.106494 BFGS: 24 17:25:41 -238.017316 0.044913 BFGS: 25 17:25:41 -238.019170 0.035693 BFGS: 26 17:25:41 -238.021830 0.049203 BFGS: 27 17:25:41 -238.022881 0.063398 BFGS: 28 17:25:41 -238.023831 0.062580 BFGS: 29 17:25:41 -238.023421 0.039849 BFGS: 30 17:25:41 -238.022484 0.068305 BFGS: 31 17:25:41 -238.022136 0.080924 BFGS: 32 17:25:41 -238.023401 0.060177 BFGS: 33 17:25:42 -238.026013 0.038967 BFGS: 34 17:25:42 -238.031925 0.087348 BFGS: 35 17:25:42 -238.030442 0.030663 BFGS: 36 17:25:42 -238.030866 0.026324 BFGS: 37 17:25:42 -238.032580 0.014583 BFGS: 38 17:25:42 -238.033010 0.010022 BFGS: 39 17:25:42 -238.032980 0.004811 BFGS: 40 17:25:43 -238.032898 0.005440 BFGS: 41 17:25:43 -238.032867 0.005446 BFGS: 42 17:25:44 -238.032862 0.005339 BFGS: 43 17:25:44 -238.032884 0.005041 BFGS: 44 17:25:45 -238.032937 0.004577 BFGS: 45 17:25:46 -238.033055 0.006626 BFGS: 46 17:25:46 -238.033291 0.011654 BFGS: 47 17:25:47 -238.033748 0.018381 BFGS: 48 17:25:48 -238.034503 0.024122 BFGS: 49 17:25:49 -238.035261 0.022346 BFGS: 50 17:25:50 -238.035733 0.010629 BFGS: 51 17:25:50 -238.035651 0.002455 BFGS: 52 17:25:50 -238.035531 0.000354 BFGS: 53 17:25:51 -238.035507 0.000193 BFGS: 54 17:25:51 -238.035502 0.000180 BFGS: 55 17:25:52 -238.035495 0.000185 BFGS: 56 17:25:52 -238.035494 0.000236 BFGS: 57 17:25:53 -238.035498 0.000151 BFGS: 58 17:25:54 -238.035502 0.000041 BFGS: 59 17:25:55 -238.035503 0.000004 BFGS: 60 17:25:55 -238.035503 0.000000 BFGS: 61 17:25:56 -238.035503 0.000000 BFGS: 62 17:25:57 -238.035503 0.000000 BFGS: 63 17:25:57 -238.035503 0.000000 Minimization converged after 63 steps. Maximum force component: 2.1941087432800546e-09 eV/Angstrom Maximum stress component: 4.066267469684424e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.44910267 0.12968164 0.39080141] [0.55089733 0.87031836 0.89080141] [0.37031836 0.94910267 0.14080141] [0.62968164 0.05089733 0.64080141] [0.05089733 0.62968164 0.35919859] [0.94910267 0.37031836 0.85919859] [0.12968164 0.44910267 0.60919859] [0.87031836 0.55089733 0.10919859] [0.12057498 0.11280923 0.29361415] [0.87942502 0.88719077 0.79361415] [0.38719077 0.62057498 0.04361415] [0.61280923 0.37942502 0.54361415] [0.37942502 0.61280923 0.45638585] [0.62057498 0.38719077 0.95638585] [0.11280923 0.12057498 0.70638585] [0.88719077 0.87942502 0.20638585] [0.36420147 0.29069464 0.14057627] [0.63579853 0.70930536 0.64057627] [0.20930536 0.86420147 0.89057627] [0.79069464 0.13579853 0.39057627] [0.13579853 0.79069464 0.60942373] [0.86420147 0.20930536 0.10942373] [0.29069464 0.36420147 0.85942373] [0.70930536 0.63579853 0.35942373] [0.4187207 0.4187207 0. ] [0.5812793 0.5812793 0.5 ] [0.0812793 0.9187207 0.75 ] [0.9187207 0.0812793 0.25 ] [0.32227838 0.11889755 0.24322486] [0.67772162 0.88110245 0.74322486] [0.38110245 0.82227838 0.99322486] [0.61889755 0.17772162 0.49322486] [0.17772162 0.61889755 0.50677514] [0.82227838 0.38110245 0.00677514] [0.11889755 0.32227838 0.75677514] [0.88110245 0.67772162 0.25677514]] cellpar = Cell([[7.487607584503247, -9.091622158982347e-36, 1.234119343292204e-39], [1.446190035838384e-37, 7.487607584503246, 4.469209791888854e-19], [-7.283518287586831e-37, 5.156560241990547e-19, 8.668949759093715]]) forces = [[-1.15356063e-09 6.38661785e-11 4.51259221e-10] [ 1.15356063e-09 -6.38661785e-11 4.51259221e-10] [-6.38661785e-11 -1.15356063e-09 4.51259221e-10] [ 6.38661785e-11 1.15356063e-09 4.51259221e-10] [ 1.15356063e-09 6.38661785e-11 -4.51259221e-10] [-1.15356063e-09 -6.38661785e-11 -4.51259221e-10] [ 6.38661785e-11 -1.15356063e-09 -4.51259221e-10] [-6.38661785e-11 1.15356063e-09 -4.51259221e-10] [-1.22555892e-10 -1.32667520e-10 1.29937773e-09] [ 1.22555892e-10 1.32667520e-10 1.29937773e-09] [ 1.32667520e-10 -1.22555892e-10 1.29937773e-09] [-1.32667520e-10 1.22555892e-10 1.29937773e-09] [ 1.22555892e-10 -1.32667520e-10 -1.29937773e-09] [-1.22555892e-10 1.32667520e-10 -1.29937773e-09] [-1.32667520e-10 -1.22555892e-10 -1.29937773e-09] [ 1.32667520e-10 1.22555892e-10 -1.29937773e-09] [-1.65444209e-09 -5.02136254e-11 2.19410874e-09] [ 1.65444209e-09 5.02136254e-11 2.19410874e-09] [ 5.02136254e-11 -1.65444209e-09 2.19410874e-09] [-5.02136254e-11 1.65444209e-09 2.19410874e-09] [ 1.65444209e-09 -5.02136254e-11 -2.19410874e-09] [-1.65444209e-09 5.02136254e-11 -2.19410874e-09] [-5.02136254e-11 -1.65444209e-09 -2.19410874e-09] [ 5.02136254e-11 1.65444209e-09 -2.19410874e-09] [ 5.49765631e-10 5.49765631e-10 3.28144593e-29] [-5.49765631e-10 -5.49765631e-10 -3.28144593e-29] [-5.49765631e-10 5.49765631e-10 4.64916504e-29] [ 5.49765631e-10 -5.49765631e-10 -5.46007706e-30] [ 8.91389761e-10 1.33402295e-09 -1.08941520e-09] [-8.91389761e-10 -1.33402295e-09 -1.08941520e-09] [-1.33402295e-09 8.91389761e-10 -1.08941520e-09] [ 1.33402295e-09 -8.91389761e-10 -1.08941520e-09] [-8.91389761e-10 1.33402295e-09 1.08941520e-09] [ 8.91389761e-10 -1.33402295e-09 1.08941520e-09] [ 1.33402295e-09 8.91389761e-10 1.08941520e-09] [-1.33402295e-09 -8.91389761e-10 1.08941520e-09]] stress = [-4.06626747e-11 -4.06626747e-11 -2.75647491e-11 8.69921569e-28 -2.43064127e-32 3.37319238e-49] energy per atom = -6.516084191172052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0