element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 23:37:10 -819.112489 1.2630 BFGS: 1 23:37:10 -819.871490 0.8800 BFGS: 2 23:37:10 -820.270418 0.5393 BFGS: 3 23:37:10 -820.389135 0.3245 BFGS: 4 23:37:10 -820.434894 0.1711 BFGS: 5 23:37:10 -820.449438 0.1264 BFGS: 6 23:37:10 -820.463625 0.1179 BFGS: 7 23:37:10 -820.469146 0.1192 BFGS: 8 23:37:10 -820.473092 0.1185 BFGS: 9 23:37:10 -820.476419 0.1148 BFGS: 10 23:37:10 -820.479820 0.1082 BFGS: 11 23:37:10 -820.482061 0.1020 BFGS: 12 23:37:10 -820.483237 0.0994 BFGS: 13 23:37:10 -820.484064 0.0986 BFGS: 14 23:37:10 -820.485315 0.0984 BFGS: 15 23:37:10 -820.487609 0.0974 BFGS: 16 23:37:10 -820.491150 0.0944 BFGS: 17 23:37:10 -820.494612 0.0887 BFGS: 18 23:37:10 -820.496400 0.0834 BFGS: 19 23:37:10 -820.497099 0.0802 BFGS: 20 23:37:10 -820.497755 0.0772 BFGS: 21 23:37:10 -820.499092 0.0706 BFGS: 22 23:37:10 -820.501441 0.0594 BFGS: 23 23:37:10 -820.503978 0.0616 BFGS: 24 23:37:10 -820.506307 0.0510 BFGS: 25 23:37:10 -820.508312 0.0371 BFGS: 26 23:37:10 -820.509778 0.0315 BFGS: 27 23:37:10 -820.510389 0.0330 BFGS: 28 23:37:10 -820.510785 0.0331 BFGS: 29 23:37:10 -820.510982 0.0321 BFGS: 30 23:37:10 -820.511097 0.0313 BFGS: 31 23:37:10 -820.511275 0.0303 BFGS: 32 23:37:10 -820.511631 0.0288 BFGS: 33 23:37:10 -820.512294 0.0346 BFGS: 34 23:37:10 -820.513201 0.0362 BFGS: 35 23:37:11 -820.513938 0.0217 BFGS: 36 23:37:11 -820.514252 0.0211 BFGS: 37 23:37:11 -820.514355 0.0208 BFGS: 38 23:37:11 -820.514424 0.0203 BFGS: 39 23:37:11 -820.514508 0.0191 BFGS: 40 23:37:11 -820.514614 0.0173 BFGS: 41 23:37:11 -820.514769 0.0145 BFGS: 42 23:37:11 -820.514989 0.0157 BFGS: 43 23:37:11 -820.515248 0.0212 BFGS: 44 23:37:11 -820.515468 0.0217 BFGS: 45 23:37:11 -820.515616 0.0172 BFGS: 46 23:37:11 -820.515718 0.0101 BFGS: 47 23:37:11 -820.515784 0.0061 BFGS: 48 23:37:11 -820.515810 0.0032 BFGS: 49 23:37:11 -820.515814 0.0007 BFGS: 50 23:37:11 -820.515814 0.0004 BFGS: 51 23:37:11 -820.515814 0.0003 BFGS: 52 23:37:11 -820.515814 0.0003 BFGS: 53 23:37:11 -820.515814 0.0003 BFGS: 54 23:37:11 -820.515814 0.0003 BFGS: 55 23:37:11 -820.515814 0.0003 BFGS: 56 23:37:11 -820.515814 0.0003 BFGS: 57 23:37:11 -820.515814 0.0003 BFGS: 58 23:37:11 -820.515814 0.0003 BFGS: 59 23:37:11 -820.515814 0.0004 BFGS: 60 23:37:11 -820.515814 0.0005 BFGS: 61 23:37:11 -820.515815 0.0004 BFGS: 62 23:37:11 -820.515815 0.0003 BFGS: 63 23:37:11 -820.515815 0.0001 BFGS: 64 23:37:11 -820.515815 0.0000 BFGS: 65 23:37:11 -820.515815 0.0000 BFGS: 66 23:37:11 -820.515815 0.0000 BFGS: 67 23:37:11 -820.515815 0.0000 BFGS: 68 23:37:11 -820.515815 0.0000 BFGS: 69 23:37:11 -820.515815 0.0000 BFGS: 70 23:37:11 -820.515815 0.0000 Minimization converged after 70 steps. Maximum force component: 4.252802325577233e-09 eV/Angstrom Maximum stress component: 4.579800180715439e-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', '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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.29138920e-36 2.59382057e-01 2.50000000e-01] [5.91825102e-36 7.40617943e-01 7.50000000e-01] [5.00000000e-01 7.59382057e-01 2.50000000e-01] [5.00000000e-01 2.40617943e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 1.16171107e-37] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.35750058e-37] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 6.57923319e-01 4.60137206e-01] [1.51781105e-36 3.42076681e-01 9.60137206e-01] [0.00000000e+00 6.57923319e-01 3.98627941e-02] [0.00000000e+00 3.42076681e-01 5.39862794e-01] [5.00000000e-01 1.57923319e-01 4.60137206e-01] [5.00000000e-01 8.42076681e-01 9.60137206e-01] [5.00000000e-01 1.57923319e-01 3.98627941e-02] [5.00000000e-01 8.42076681e-01 5.39862794e-01] [1.58278657e-37 9.07979657e-01 3.45360995e-01] [8.45575152e-37 9.20203429e-02 8.45360995e-01] [5.37237540e-38 9.07979657e-01 1.54639005e-01] [1.59681265e-36 9.20203429e-02 6.54639005e-01] [5.00000000e-01 4.07979657e-01 3.45360995e-01] [5.00000000e-01 5.92020343e-01 8.45360995e-01] [5.00000000e-01 4.07979657e-01 1.54639005e-01] [5.00000000e-01 5.92020343e-01 6.54639005e-01] [6.71891271e-01 3.06881752e-01 2.50000000e-01] [3.28108729e-01 6.93118248e-01 7.50000000e-01] [3.28108729e-01 3.06881752e-01 2.50000000e-01] [6.71891271e-01 6.93118248e-01 7.50000000e-01] [1.71891271e-01 8.06881752e-01 2.50000000e-01] [8.28108729e-01 1.93118248e-01 7.50000000e-01] [8.28108729e-01 8.06881752e-01 2.50000000e-01] [1.71891271e-01 1.93118248e-01 7.50000000e-01] [7.54397865e-01 1.87381348e-01 3.40109021e-01] [2.45602135e-01 8.12618652e-01 8.40109021e-01] [2.45602135e-01 1.87381348e-01 1.59890979e-01] [7.54397865e-01 8.12618652e-01 6.59890979e-01] [2.54397865e-01 6.87381348e-01 3.40109021e-01] [7.45602135e-01 3.12618652e-01 8.40109021e-01] [7.45602135e-01 6.87381348e-01 1.59890979e-01] [2.54397865e-01 3.12618652e-01 6.59890979e-01] [2.45602135e-01 8.12618652e-01 6.59890979e-01] [7.54397865e-01 1.87381348e-01 1.59890979e-01] [7.54397865e-01 8.12618652e-01 8.40109021e-01] [2.45602135e-01 1.87381348e-01 3.40109021e-01] [7.45602135e-01 3.12618652e-01 6.59890979e-01] [2.54397865e-01 6.87381348e-01 1.59890979e-01] [2.54397865e-01 3.12618652e-01 8.40109021e-01] [7.45602135e-01 6.87381348e-01 3.40109021e-01] [8.24821158e-01 1.16689101e-01 4.97419756e-01] [1.75178842e-01 8.83310899e-01 9.97419756e-01] [1.75178842e-01 1.16689101e-01 2.58024444e-03] [8.24821158e-01 8.83310899e-01 5.02580244e-01] [3.24821158e-01 6.16689101e-01 4.97419756e-01] [6.75178842e-01 3.83310899e-01 9.97419756e-01] [6.75178842e-01 6.16689101e-01 2.58024444e-03] [3.24821158e-01 3.83310899e-01 5.02580244e-01] [1.75178842e-01 8.83310899e-01 5.02580244e-01] [8.24821158e-01 1.16689101e-01 2.58024444e-03] [8.24821158e-01 8.83310899e-01 9.97419756e-01] [1.75178842e-01 1.16689101e-01 4.97419756e-01] [6.75178842e-01 3.83310899e-01 5.02580244e-01] [3.24821158e-01 6.16689101e-01 2.58024444e-03] [3.24821158e-01 3.83310899e-01 9.97419756e-01] [6.75178842e-01 6.16689101e-01 4.97419756e-01] [0.00000000e+00 8.58488978e-01 2.50000000e-01] [4.66267183e-36 1.41511022e-01 7.50000000e-01] [5.00000000e-01 3.58488978e-01 2.50000000e-01] [5.00000000e-01 6.41511022e-01 7.50000000e-01] [0.00000000e+00 9.19527126e-01 4.60752943e-01] [0.00000000e+00 8.04728735e-02 9.60752943e-01] [1.42207835e-36 9.19527126e-01 3.92470568e-02] [2.25107162e-36 8.04728735e-02 5.39247057e-01] [5.00000000e-01 4.19527126e-01 4.60752943e-01] [5.00000000e-01 5.80472874e-01 9.60752943e-01] [5.00000000e-01 4.19527126e-01 3.92470568e-02] [5.00000000e-01 5.80472874e-01 5.39247057e-01] [7.95645651e-01 2.36497229e-01 2.50000000e-01] [2.04354349e-01 7.63502771e-01 7.50000000e-01] [2.04354349e-01 2.36497229e-01 2.50000000e-01] [7.95645651e-01 7.63502771e-01 7.50000000e-01] [2.95645651e-01 7.36497229e-01 2.50000000e-01] [7.04354349e-01 2.63502771e-01 7.50000000e-01] [7.04354349e-01 7.36497229e-01 2.50000000e-01] [2.95645651e-01 2.63502771e-01 7.50000000e-01] [7.05556358e-01 1.76720460e-01 4.49322625e-01] [2.94443642e-01 8.23279540e-01 9.49322625e-01] [2.94443642e-01 1.76720460e-01 5.06773745e-02] [7.05556358e-01 8.23279540e-01 5.50677375e-01] [2.05556358e-01 6.76720460e-01 4.49322625e-01] [7.94443642e-01 3.23279540e-01 9.49322625e-01] [7.94443642e-01 6.76720460e-01 5.06773745e-02] [2.05556358e-01 3.23279540e-01 5.50677375e-01] [2.94443642e-01 8.23279540e-01 5.50677375e-01] [7.05556358e-01 1.76720460e-01 5.06773745e-02] [7.05556358e-01 8.23279540e-01 9.49322625e-01] [2.94443642e-01 1.76720460e-01 4.49322625e-01] [7.94443642e-01 3.23279540e-01 5.50677375e-01] [2.05556358e-01 6.76720460e-01 5.06773745e-02] [2.05556358e-01 3.23279540e-01 9.49322625e-01] [7.94443642e-01 6.76720460e-01 4.49322625e-01]] cellpar = Cell([[7.570706145694511, -1.4737578732574532e-37, 0.0], [1.6351012668667554e-36, 18.937632218004257, 0.0], [0.0, 0.0, 14.12972572147523]]) 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] [-9.33161579e-32 -1.25287219e-09 0.00000000e+00] [ 1.86632316e-31 1.25287219e-09 0.00000000e+00] [-1.08174712e-46 -1.25287219e-09 0.00000000e+00] [ 1.08174712e-46 1.25287219e-09 0.00000000e+00] [-3.73264631e-31 -3.73478942e-30 -6.96649264e-31] [ 3.49935592e-31 4.66848678e-30 -1.04497390e-30] [ 7.46529263e-31 -1.45323746e-68 -7.83730422e-31] [-3.73264631e-31 -5.13533546e-30 3.48324632e-31] [ 5.59896947e-31 4.66848678e-30 -2.61243474e-31] [-3.73264631e-31 -1.86739471e-30 -1.56746084e-30] [-7.46529263e-31 -3.50136508e-30 1.39329853e-30] [-7.46529263e-31 7.46957885e-30 -1.39329853e-30] [-4.54410497e-47 -5.26295162e-10 3.95979330e-10] [ 4.54410497e-47 5.26295162e-10 3.95979330e-10] [-4.54410497e-47 -5.26295162e-10 -3.95979330e-10] [ 4.54410497e-47 5.26295162e-10 -3.95979330e-10] [-4.54410497e-47 -5.26295162e-10 3.95979330e-10] [ 4.54410497e-47 5.26295162e-10 3.95979330e-10] [-4.54410497e-47 -5.26295162e-10 -3.95979330e-10] [ 4.54410497e-47 5.26295162e-10 -3.95979330e-10] [ 4.66580789e-32 -5.52639157e-10 1.61685586e-09] [-5.83225987e-33 5.52639157e-10 1.61685586e-09] [-4.77156265e-47 -5.52639157e-10 -1.61685586e-09] [-4.66580789e-32 5.52639157e-10 -1.61685586e-09] [-4.77156265e-47 -5.52639157e-10 1.61685586e-09] [ 4.77156265e-47 5.52639157e-10 1.61685586e-09] [-4.77156265e-47 -5.52639157e-10 -1.61685586e-09] [-1.86632316e-31 5.52639157e-10 -1.61685586e-09] [-1.03503169e-10 1.93391783e-09 0.00000000e+00] [ 1.03503169e-10 -1.93391783e-09 8.70811580e-32] [ 1.03503169e-10 1.93391783e-09 0.00000000e+00] [-1.03503169e-10 -1.93391783e-09 -8.70811580e-32] [-1.03503169e-10 1.93391783e-09 0.00000000e+00] [ 1.03503169e-10 -1.93391783e-09 0.00000000e+00] [ 1.03503169e-10 1.93391783e-09 0.00000000e+00] [-1.03503169e-10 -1.93391783e-09 -1.74162316e-31] [ 1.23100370e-09 -1.26342894e-09 1.64940549e-09] [-1.23100370e-09 1.26342894e-09 1.64940549e-09] [-1.23100370e-09 -1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 -1.26342894e-09 1.64940549e-09] [-1.23100370e-09 1.26342894e-09 1.64940549e-09] [-1.23100370e-09 -1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 1.26342894e-09 -1.64940549e-09] [-1.23100370e-09 1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 -1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 1.26342894e-09 1.64940549e-09] [-1.23100370e-09 -1.26342894e-09 1.64940549e-09] [-1.23100370e-09 1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 -1.26342894e-09 -1.64940549e-09] [ 1.23100370e-09 1.26342894e-09 1.64940549e-09] [-1.23100370e-09 -1.26342894e-09 1.64940549e-09] [-2.61360911e-09 1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 -1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 1.48706654e-09 5.97021356e-10] [-2.61360911e-09 -1.48706654e-09 5.97021356e-10] [-2.61360911e-09 1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 -1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 1.48706654e-09 5.97021356e-10] [-2.61360911e-09 -1.48706654e-09 5.97021356e-10] [ 2.61360911e-09 -1.48706654e-09 5.97021356e-10] [-2.61360911e-09 1.48706654e-09 5.97021356e-10] [-2.61360911e-09 -1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 -1.48706654e-09 5.97021356e-10] [-2.61360911e-09 1.48706654e-09 5.97021356e-10] [-2.61360911e-09 -1.48706654e-09 -5.97021356e-10] [ 2.61360911e-09 1.48706654e-09 -5.97021356e-10] [ 7.46529263e-31 4.25280233e-09 0.00000000e+00] [-3.73264631e-31 -4.25280233e-09 6.96649264e-31] [ 1.49305853e-30 4.25280233e-09 0.00000000e+00] [-3.67192814e-46 -4.25280233e-09 -6.96649264e-31] [-3.73264631e-31 -3.25026352e-09 2.06192668e-09] [ 3.73264631e-31 3.25026352e-09 2.06192668e-09] [-2.80632232e-46 -3.25026352e-09 -2.06192668e-09] [ 2.80632232e-46 3.25026352e-09 -2.06192668e-09] [-2.80632232e-46 -3.25026352e-09 2.06192668e-09] [ 2.80632232e-46 3.25026352e-09 2.06192668e-09] [-2.80632232e-46 -3.25026352e-09 -2.06192668e-09] [ 2.80632232e-46 3.25026352e-09 -2.06192668e-09] [-2.09034299e-09 -1.09567981e-09 0.00000000e+00] [ 2.09034299e-09 1.09567981e-09 0.00000000e+00] [ 2.09034299e-09 -1.09567981e-09 0.00000000e+00] [-2.09034299e-09 1.09567981e-09 0.00000000e+00] [-2.09034299e-09 -1.09567981e-09 0.00000000e+00] [ 2.09034299e-09 1.09567981e-09 0.00000000e+00] [ 2.09034299e-09 -1.09567981e-09 0.00000000e+00] [-2.09034299e-09 1.09567981e-09 0.00000000e+00] [-7.65106290e-10 8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 -8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 -8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 -8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 -8.68083354e-10 -1.87584989e-09] [ 7.65106290e-10 -8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 -8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 -8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 8.68083354e-10 -1.87584989e-09] [-7.65106290e-10 -8.68083354e-10 1.87584989e-09] [ 7.65106290e-10 8.68083354e-10 1.87584989e-09]] stress = [-4.57980018e-11 3.71031556e-11 4.13435191e-11 0.00000000e+00 0.00000000e+00 -8.59722696e-35] energy per atom = -7.5973686540713405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0