element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 14:36:33 -59.264225 0.791612 BFGS: 1 14:36:33 -59.333978 0.618724 BFGS: 2 14:36:33 -59.504054 0.249790 BFGS: 3 14:36:33 -59.515780 0.202306 BFGS: 4 14:36:33 -59.533968 0.202611 BFGS: 5 14:36:33 -59.543302 0.152897 BFGS: 6 14:36:33 -59.551382 0.024730 BFGS: 7 14:36:33 -59.550924 0.022794 BFGS: 8 14:36:33 -59.550539 0.028253 BFGS: 9 14:36:33 -59.550132 0.033371 BFGS: 10 14:36:33 -59.550023 0.033169 BFGS: 11 14:36:33 -59.550482 0.037449 BFGS: 12 14:36:33 -59.551331 0.040351 BFGS: 13 14:36:33 -59.552197 0.034761 BFGS: 14 14:36:33 -59.552906 0.026843 BFGS: 15 14:36:33 -59.553026 0.018273 BFGS: 16 14:36:33 -59.552566 0.006761 BFGS: 17 14:36:33 -59.552250 0.002831 BFGS: 18 14:36:33 -59.552190 0.003639 BFGS: 19 14:36:33 -59.552178 0.003784 BFGS: 20 14:36:33 -59.552148 0.004021 BFGS: 21 14:36:33 -59.552117 0.004030 BFGS: 22 14:36:34 -59.552090 0.003408 BFGS: 23 14:36:34 -59.552102 0.002790 BFGS: 24 14:36:34 -59.552149 0.001206 BFGS: 25 14:36:34 -59.552181 0.000185 BFGS: 26 14:36:34 -59.552188 0.000018 BFGS: 27 14:36:34 -59.552188 0.000002 BFGS: 28 14:36:34 -59.552188 0.000000 BFGS: 29 14:36:34 -59.552188 0.000000 Minimization converged after 29 steps. Maximum force component: 1.9207575943902682e-09 eV/Angstrom Maximum stress component: 2.8949178997292517e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.76312683e-01 7.29601382e-01 7.89164570e-01] [2.70398618e-01 8.46711300e-01 4.55831237e-01] [1.53288700e-01 4.23687317e-01 1.22497903e-01] [7.29601382e-01 5.76312683e-01 2.10835430e-01] [8.46711300e-01 2.70398618e-01 5.44168763e-01] [4.23687317e-01 1.53288700e-01 8.77502097e-01] [5.31023850e-01 3.09518762e-16 6.66666667e-01] [1.81577088e-16 5.31023850e-01 3.33333333e-01] [4.68976150e-01 4.68976150e-01 2.25975780e-32]] cellpar = Cell([[4.891467466557467, 7.102843311158964e-18, 0.0], [-2.4457337332787334, 4.236135087823874, 0.0], [0.0, 0.0, 5.398207597954703]]) forces = [[ 1.41690713e-10 -1.63227609e-10 -9.88636939e-10] [ 7.05138997e-11 2.04321561e-10 -9.88636939e-10] [-2.12204612e-10 -4.10939521e-11 -9.88636939e-10] [-2.12204612e-10 4.10939521e-11 9.88636939e-10] [ 1.41690713e-10 1.63227609e-10 9.88636939e-10] [ 7.05138997e-11 -2.04321561e-10 9.88636939e-10] [-1.92075759e-09 -2.78910988e-27 2.83895662e-30] [ 9.60378797e-10 -1.66342487e-09 -1.41947831e-30] [ 9.60378797e-10 1.66342487e-09 0.00000000e+00]] stress = [ 2.26250759e-11 2.26250759e-11 2.89491790e-11 0.00000000e+00 0.00000000e+00 -8.70806156e-28] energy per atom = -6.520896647373503 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 14:36:35 -59.184639 0.851332 BFGS: 1 14:36:35 -59.252555 0.697118 BFGS: 2 14:36:35 -59.418651 0.345108 BFGS: 3 14:36:35 -59.435495 0.286343 BFGS: 4 14:36:35 -59.441812 0.263141 BFGS: 5 14:36:35 -59.479346 0.144110 BFGS: 6 14:36:35 -59.499359 0.124574 BFGS: 7 14:36:35 -59.499050 0.084912 BFGS: 8 14:36:35 -59.498612 0.069349 BFGS: 9 14:36:35 -59.498676 0.079241 BFGS: 10 14:36:35 -59.500360 0.148018 BFGS: 11 14:36:35 -59.505382 0.232100 BFGS: 12 14:36:35 -59.514790 0.266409 BFGS: 13 14:36:35 -59.521444 0.237169 BFGS: 14 14:36:35 -59.536214 0.210110 BFGS: 15 14:36:35 -59.545126 0.109307 BFGS: 16 14:36:35 -59.545681 0.048576 BFGS: 17 14:36:35 -59.546121 0.079041 BFGS: 18 14:36:36 -59.539419 0.293387 BFGS: 19 14:36:36 -59.547818 0.065220 BFGS: 20 14:36:36 -59.548078 0.059676 BFGS: 21 14:36:36 -59.548970 0.038405 BFGS: 22 14:36:36 -59.549405 0.048356 BFGS: 23 14:36:36 -59.550427 0.079258 BFGS: 24 14:36:36 -59.550999 0.088072 BFGS: 25 14:36:36 -59.550979 0.063636 BFGS: 26 14:36:36 -59.550774 0.032176 BFGS: 27 14:36:36 -59.550839 0.021404 BFGS: 28 14:36:36 -59.551163 0.018905 BFGS: 29 14:36:36 -59.551759 0.010590 BFGS: 30 14:36:36 -59.552123 0.003936 BFGS: 31 14:36:36 -59.552196 0.000593 BFGS: 32 14:36:36 -59.552190 0.000045 BFGS: 33 14:36:36 -59.552188 0.000004 BFGS: 34 14:36:36 -59.552188 0.000000 BFGS: 35 14:36:36 -59.552188 0.000000 BFGS: 36 14:36:36 -59.552188 0.000000 BFGS: 37 14:36:36 -59.552188 0.000000 Minimization converged after 37 steps. Maximum force component: 2.7468617601000737e-09 eV/Angstrom Maximum stress component: 6.897340150258226e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.23687317e-01 2.70398618e-01 7.89164570e-01] [7.29601382e-01 1.53288700e-01 4.55831237e-01] [8.46711300e-01 5.76312683e-01 1.22497903e-01] [2.70398618e-01 4.23687317e-01 2.10835430e-01] [1.53288700e-01 7.29601382e-01 5.44168763e-01] [5.76312683e-01 8.46711300e-01 8.77502097e-01] [4.68976149e-01 5.05889714e-17 6.66666667e-01] [1.81577088e-16 4.68976149e-01 3.33333333e-01] [5.31023851e-01 5.31023851e-01 2.46519032e-32]] cellpar = Cell([[4.891467466269421, 4.7662604590162445e-18, 2.9775968465402125e-38], [-2.4457337331347104, 4.236135087574422, 1.488142336136796e-38], [3.325690160939868e-38, -1.8583415956575505e-36, 5.398207597476529]]) forces = [[ 7.22903156e-10 -2.47955079e-09 -8.74541022e-10] [ 1.78590240e-09 1.86582789e-09 -8.74541022e-10] [-2.50880555e-09 6.13722898e-10 -8.74541022e-10] [-2.50880555e-09 -6.13722898e-10 8.74541022e-10] [ 7.22903156e-10 2.47955079e-09 8.74541022e-10] [ 1.78590240e-09 -1.86582789e-09 8.74541022e-10] [-2.74686176e-09 -2.67655028e-27 -7.09739155e-31] [ 1.37343088e-09 -2.37885206e-09 -1.41947831e-30] [ 1.37343088e-09 2.37885206e-09 -7.09739155e-31]] stress = [ 6.89734015e-11 6.89734015e-11 4.77971054e-11 -1.08208535e-47 -1.25732132e-47 -2.42378574e-26] energy per atom = -6.520896647363831 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0