element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] 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 = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 14:38:39 -296.878498 20.897382 BFGS: 1 14:38:40 -314.132301 16.551884 BFGS: 2 14:38:40 -327.954370 13.208020 BFGS: 3 14:38:40 -335.000200 2.212253 BFGS: 4 14:38:41 -335.950920 1.983802 BFGS: 5 14:38:41 -337.464227 2.329283 BFGS: 6 14:38:41 -338.407233 1.360322 BFGS: 7 14:38:41 -338.563229 0.423233 BFGS: 8 14:38:42 -338.612869 0.391681 BFGS: 9 14:38:42 -338.762135 0.401708 BFGS: 10 14:38:42 -338.777379 0.303117 BFGS: 11 14:38:43 -338.786201 0.293962 BFGS: 12 14:38:43 -338.794660 0.282708 BFGS: 13 14:38:43 -338.814589 0.238380 BFGS: 14 14:38:44 -338.833596 0.243496 BFGS: 15 14:38:44 -338.845882 0.176276 BFGS: 16 14:38:44 -338.864640 0.156598 BFGS: 17 14:38:45 -338.880250 0.256058 BFGS: 18 14:38:45 -338.901143 0.369332 BFGS: 19 14:38:46 -338.920025 0.356002 BFGS: 20 14:38:46 -338.937849 0.297620 BFGS: 21 14:38:46 -338.952398 0.173665 BFGS: 22 14:38:47 -338.959029 0.120018 BFGS: 23 14:38:47 -338.958885 0.116587 BFGS: 24 14:38:47 -338.958154 0.110262 BFGS: 25 14:38:48 -338.957821 0.102565 BFGS: 26 14:38:48 -338.957613 0.141208 BFGS: 27 14:38:49 -338.958539 0.185545 BFGS: 28 14:38:49 -338.960331 0.191658 BFGS: 29 14:38:50 -338.962673 0.179953 BFGS: 30 14:38:50 -338.965151 0.147566 BFGS: 31 14:38:51 -338.967354 0.099933 BFGS: 32 14:38:51 -338.968827 0.032912 BFGS: 33 14:38:51 -338.969210 0.004820 BFGS: 34 14:38:52 -338.969332 0.001300 BFGS: 35 14:38:52 -338.969428 0.000201 BFGS: 36 14:38:53 -338.969429 0.000065 BFGS: 37 14:38:53 -338.969429 0.000009 BFGS: 38 14:38:53 -338.969429 0.000003 BFGS: 39 14:38:54 -338.969429 0.000000 BFGS: 40 14:38:54 -338.969429 0.000000 Minimization converged after 40 steps. Maximum force component: 2.8848505931788977e-09 eV/Angstrom Maximum stress component: 1.2856607694180252e-10 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [1.06732194e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 2.58159280e-48 0.00000000e+00] [1.06732194e-16 5.00000000e-01 3.66916405e-33] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.39390090e-01 1.79736065e-01 3.85556671e-01] [8.20263935e-01 6.59654026e-01 3.85556671e-01] [3.40345974e-01 1.60609910e-01 3.85556671e-01] [5.06056757e-01 5.13069398e-01 7.18890005e-01] [4.86930602e-01 9.92987359e-01 7.18890005e-01] [7.01264079e-03 4.93943243e-01 7.18890005e-01] [1.72723424e-01 8.46402731e-01 5.22233381e-02] [1.53597269e-01 3.26320693e-01 5.22233381e-02] [6.73679307e-01 8.27276576e-01 5.22233381e-02] [1.60609910e-01 8.20263935e-01 6.14443329e-01] [1.79736065e-01 3.40345974e-01 6.14443329e-01] [6.59654026e-01 8.39390090e-01 6.14443329e-01] [8.27276576e-01 1.53597269e-01 9.47776662e-01] [8.46402731e-01 6.73679307e-01 9.47776662e-01] [3.26320693e-01 1.72723424e-01 9.47776662e-01] [4.93943243e-01 4.86930602e-01 2.81109995e-01] [5.13069398e-01 7.01264079e-03 2.81109995e-01] [9.92987359e-01 5.06056757e-01 2.81109995e-01] [2.32203391e-02 3.86554741e-01 3.89677008e-01] [6.13445259e-01 6.36665598e-01 3.89677008e-01] [3.63334402e-01 9.76779661e-01 3.89677008e-01] [6.89887006e-01 7.19888074e-01 7.23010342e-01] [2.80111926e-01 9.69998932e-01 7.23010342e-01] [3.00010683e-02 3.10112994e-01 7.23010342e-01] [3.56553672e-01 5.32214074e-02 5.63436751e-02] [9.46778593e-01 3.03332265e-01 5.63436751e-02] [6.96667735e-01 6.43446328e-01 5.63436751e-02] [9.76779661e-01 6.13445259e-01 6.10322992e-01] [3.86554741e-01 3.63334402e-01 6.10322992e-01] [6.36665598e-01 2.32203391e-02 6.10322992e-01] [6.43446328e-01 9.46778593e-01 9.43656325e-01] [5.32214074e-02 6.96667735e-01 9.43656325e-01] [3.03332265e-01 3.56553672e-01 9.43656325e-01] [3.10112994e-01 2.80111926e-01 2.76989658e-01] [7.19888074e-01 3.00010683e-02 2.76989658e-01] [9.69998932e-01 6.89887006e-01 2.76989658e-01]] cellpar = Cell([[8.321560577451518, 7.296205633869716e-14, 5.208089932586527e-18], [-4.160780288725819, 7.206682859204082, 1.5821856058093526e-17], [6.758894798286141e-18, 9.07639167864131e-16, 10.917839123076623]]) forces = [[-6.65208119e-28 5.05339588e-28 -2.44982228e-28] [-1.13745661e-45 -1.52746892e-43 -1.83736671e-27] [-7.46900345e-28 -6.49778212e-42 6.12455570e-28] [ 3.73450172e-28 6.46834673e-28 -1.22491114e-27] [ 2.16209947e-41 -2.58733869e-27 9.79928912e-28] [ 4.48140207e-27 -1.29366935e-27 -5.02919929e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.21328705e-45 -1.62930018e-43 -1.95985782e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.60904726e-27 -2.34477569e-27 -1.95985782e-27] [-6.06643526e-46 -8.14650090e-44 -9.79928912e-28] [-2.89423884e-27 5.65980338e-27 -1.71487560e-27] [-1.30707560e-27 2.26392135e-27 2.17421727e-27] [ 6.06643526e-46 8.14650090e-44 9.79928912e-28] [-9.91977020e-29 -4.75019213e-28 1.95985782e-27] [-7.46900345e-27 -2.58733869e-27 -1.95985782e-27] [-1.21328705e-45 -1.62930018e-43 -1.95985782e-27] [-3.17432646e-27 5.49809472e-27 -1.95985782e-27] [ 6.87492870e-10 -1.10298196e-09 6.11808233e-11] [ 6.11463959e-10 1.14687727e-09 6.11808233e-11] [-1.29895683e-09 -4.38953122e-11 6.11808233e-11] [ 6.87492870e-10 -1.10298196e-09 6.11808233e-11] [ 6.11463959e-10 1.14687727e-09 6.11808233e-11] [-1.29895683e-09 -4.38953122e-11 6.11808233e-11] [ 6.87492870e-10 -1.10298196e-09 6.11808233e-11] [ 6.11463959e-10 1.14687727e-09 6.11808233e-11] [-1.29895683e-09 -4.38953122e-11 6.11808233e-11] [-6.87492870e-10 1.10298196e-09 -6.11808233e-11] [-6.11463959e-10 -1.14687727e-09 -6.11808233e-11] [ 1.29895683e-09 4.38953122e-11 -6.11808233e-11] [-6.87492870e-10 1.10298196e-09 -6.11808233e-11] [-6.11463959e-10 -1.14687727e-09 -6.11808233e-11] [ 1.29895683e-09 4.38953122e-11 -6.11808233e-11] [-6.87492870e-10 1.10298196e-09 -6.11808233e-11] [-6.11463959e-10 -1.14687727e-09 -6.11808233e-11] [ 1.29895683e-09 4.38953122e-11 -6.11808233e-11] [-1.36624014e-09 -2.54233942e-09 -1.31574981e-09] [ 2.88485059e-09 8.79710361e-11 -1.31574981e-09] [-1.51861045e-09 2.45436838e-09 -1.31574981e-09] [-1.36624014e-09 -2.54233942e-09 -1.31574981e-09] [ 2.88485059e-09 8.79710361e-11 -1.31574981e-09] [-1.51861045e-09 2.45436838e-09 -1.31574981e-09] [-1.36624014e-09 -2.54233942e-09 -1.31574981e-09] [ 2.88485059e-09 8.79710361e-11 -1.31574981e-09] [-1.51861045e-09 2.45436838e-09 -1.31574981e-09] [ 1.36624014e-09 2.54233942e-09 1.31574981e-09] [-2.88485059e-09 -8.79710361e-11 1.31574981e-09] [ 1.51861045e-09 -2.45436838e-09 1.31574981e-09] [ 1.36624014e-09 2.54233942e-09 1.31574981e-09] [-2.88485059e-09 -8.79710361e-11 1.31574981e-09] [ 1.51861045e-09 -2.45436838e-09 1.31574981e-09] [ 1.36624014e-09 2.54233942e-09 1.31574981e-09] [-2.88485059e-09 -8.79710361e-11 1.31574981e-09] [ 1.51861045e-09 -2.45436838e-09 1.31574981e-09]] stress = [-1.28566077e-10 -1.28566077e-10 -8.06292560e-11 -8.33147209e-27 -6.53074342e-27 3.59691554e-26] energy per atom = -6.181198553537506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0