element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 15:05:37 -364.286348 1.102101 BFGS: 1 15:05:38 -364.592851 0.579014 BFGS: 2 15:05:38 -364.711597 0.282930 BFGS: 3 15:05:38 -364.736283 0.163875 BFGS: 4 15:05:38 -364.743598 0.112677 BFGS: 5 15:05:38 -364.746762 0.110221 BFGS: 6 15:05:38 -364.755634 0.135322 BFGS: 7 15:05:38 -364.764835 0.157434 BFGS: 8 15:05:38 -364.771718 0.089178 BFGS: 9 15:05:38 -364.773881 0.061206 BFGS: 10 15:05:38 -364.774864 0.050951 BFGS: 11 15:05:39 -364.776080 0.051500 BFGS: 12 15:05:39 -364.777429 0.051957 BFGS: 13 15:05:39 -364.778482 0.040144 BFGS: 14 15:05:39 -364.779169 0.043720 BFGS: 15 15:05:39 -364.779842 0.038491 BFGS: 16 15:05:39 -364.780769 0.048396 BFGS: 17 15:05:39 -364.781713 0.054850 BFGS: 18 15:05:39 -364.782348 0.057995 BFGS: 19 15:05:39 -364.782623 0.056077 BFGS: 20 15:05:39 -364.782777 0.053178 BFGS: 21 15:05:40 -364.782956 0.049780 BFGS: 22 15:05:40 -364.783246 0.045341 BFGS: 23 15:05:40 -364.783779 0.038784 BFGS: 24 15:05:40 -364.784776 0.050724 BFGS: 25 15:05:40 -364.786320 0.051471 BFGS: 26 15:05:40 -364.787782 0.044940 BFGS: 27 15:05:40 -364.788468 0.020496 BFGS: 28 15:05:40 -364.788571 0.013185 BFGS: 29 15:05:40 -364.788581 0.012535 BFGS: 30 15:05:40 -364.788586 0.011980 BFGS: 31 15:05:40 -364.788601 0.010104 BFGS: 32 15:05:40 -364.788625 0.007117 BFGS: 33 15:05:40 -364.788657 0.007225 BFGS: 34 15:05:40 -364.788676 0.003911 BFGS: 35 15:05:40 -364.788681 0.002859 BFGS: 36 15:05:40 -364.788681 0.002954 BFGS: 37 15:05:40 -364.788682 0.002940 BFGS: 38 15:05:40 -364.788682 0.002888 BFGS: 39 15:05:40 -364.788684 0.002792 BFGS: 40 15:05:40 -364.788689 0.002611 BFGS: 41 15:05:40 -364.788699 0.004126 BFGS: 42 15:05:40 -364.788721 0.005530 BFGS: 43 15:05:40 -364.788749 0.005364 BFGS: 44 15:05:40 -364.788770 0.002912 BFGS: 45 15:05:40 -364.788776 0.000624 BFGS: 46 15:05:40 -364.788777 0.000032 BFGS: 47 15:05:40 -364.788777 0.000006 BFGS: 48 15:05:40 -364.788777 0.000001 BFGS: 49 15:05:40 -364.788777 0.000000 BFGS: 50 15:05:40 -364.788777 0.000000 BFGS: 51 15:05:40 -364.788777 0.000000 Minimization converged after 51 steps. Maximum force component: 2.97621720356852e-09 eV/Angstrom Maximum stress component: 8.717515887771923e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 7.18373985e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.56370154e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.22280760e-36] [2.01953484e-01 0.00000000e+00 1.39498074e-37] [7.98046516e-01 7.23640751e-37 5.00000000e-01] [7.01953484e-01 5.00000000e-01 4.39892027e-38] [2.98046516e-01 5.00000000e-01 5.00000000e-01] [7.98046516e-01 9.24255392e-37 0.00000000e+00] [2.01953484e-01 1.40492525e-36 5.00000000e-01] [2.98046516e-01 5.00000000e-01 0.00000000e+00] [7.01953484e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.38306657e-01 4.42823178e-01] [1.00000000e+00 1.61693343e-01 9.42823178e-01] [1.00000000e+00 8.38306657e-01 5.71768224e-02] [1.00000000e+00 1.61693343e-01 5.57176822e-01] [5.00000000e-01 3.38306657e-01 4.42823178e-01] [5.00000000e-01 6.61693343e-01 9.42823178e-01] [5.00000000e-01 3.38306657e-01 5.71768224e-02] [5.00000000e-01 6.61693343e-01 5.57176822e-01] [1.99585615e-01 8.70772782e-01 2.50000000e-01] [8.00414385e-01 1.29227218e-01 7.50000000e-01] [8.00414385e-01 8.70772782e-01 2.50000000e-01] [1.99585615e-01 1.29227218e-01 7.50000000e-01] [6.99585615e-01 3.70772782e-01 2.50000000e-01] [3.00414385e-01 6.29227218e-01 7.50000000e-01] [3.00414385e-01 3.70772782e-01 2.50000000e-01] [6.99585615e-01 6.29227218e-01 7.50000000e-01] [8.35804961e-01 1.35732376e-01 5.76487239e-01] [1.64195039e-01 8.64267624e-01 7.64872385e-02] [1.64195039e-01 1.35732376e-01 9.23512761e-01] [8.35804961e-01 8.64267624e-01 4.23512761e-01] [3.35804961e-01 6.35732376e-01 5.76487239e-01] [6.64195039e-01 3.64267624e-01 7.64872385e-02] [6.64195039e-01 6.35732376e-01 9.23512761e-01] [3.35804961e-01 3.64267624e-01 4.23512761e-01] [1.64195039e-01 8.64267624e-01 4.23512761e-01] [8.35804961e-01 1.35732376e-01 9.23512761e-01] [8.35804961e-01 8.64267624e-01 7.64872385e-02] [1.64195039e-01 1.35732376e-01 5.76487239e-01] [6.64195039e-01 3.64267624e-01 4.23512761e-01] [3.35804961e-01 6.35732376e-01 9.23512761e-01] [3.35804961e-01 3.64267624e-01 7.64872385e-02] [6.64195039e-01 6.35732376e-01 5.76487239e-01]] cellpar = Cell([[9.650409482535135, 4.002287349404697e-37, 0.0], [-1.0338104995380358e-37, 10.380463587863023, 0.0], [0.0, 0.0, 9.081363846406157]]) forces = [[ 1.42740577e-30 2.55898184e-31 -2.43461782e-30] [-1.90320769e-30 2.04718548e-30 0.00000000e+00] [ 3.33061346e-30 7.67694553e-31 1.79098323e-30] [-4.28221730e-30 3.07077821e-30 -1.34323742e-30] [ 4.75801923e-30 2.04718548e-30 4.47745807e-31] [ 2.85481154e-30 1.18396801e-67 2.68647484e-30] [ 2.85481154e-30 2.04718548e-30 0.00000000e+00] [-2.37900961e-31 -1.02359274e-30 8.95491613e-31] [-2.97621720e-09 -1.23431824e-46 1.79098323e-30] [ 2.97621720e-09 1.02359274e-30 0.00000000e+00] [-2.97621720e-09 -1.23431824e-46 1.79098323e-30] [ 2.97621720e-09 1.23431824e-46 8.95491613e-31] [ 2.97621720e-09 2.04718548e-30 -1.79098323e-30] [-2.97621720e-09 1.02359274e-30 0.00000000e+00] [ 2.97621720e-09 4.09437095e-30 -1.79098323e-30] [-2.97621720e-09 -1.23431824e-46 -8.95491613e-31] [-1.90320769e-30 1.32458732e-09 1.87795353e-09] [-9.51603845e-31 -1.32458732e-09 1.87795353e-09] [-1.90320769e-30 1.32458732e-09 -1.87795353e-09] [ 1.90320769e-30 -1.32458732e-09 -1.87795353e-09] [ 2.85481154e-30 1.32458732e-09 1.87795353e-09] [ 1.31918220e-47 -1.32458732e-09 1.87795353e-09] [-1.90320769e-30 1.32458732e-09 -1.87795353e-09] [ 9.51603845e-31 -1.32458732e-09 -1.87795353e-09] [ 9.37281540e-10 -4.65645050e-10 -1.79098323e-30] [-9.37281540e-10 4.65645050e-10 8.95491613e-31] [-9.37281540e-10 -4.65645050e-10 -1.79098323e-30] [ 9.37281540e-10 4.65645050e-10 -1.79098323e-30] [ 9.37281540e-10 -4.65645050e-10 -3.58196645e-30] [-9.37281540e-10 4.65645050e-10 0.00000000e+00] [-9.37281540e-10 -4.65645050e-10 -3.58196645e-30] [ 9.37281540e-10 4.65645050e-10 2.68647484e-30] [-2.48859803e-09 2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 -2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 2.43490953e-09 2.10993176e-09] [-2.48859803e-09 -2.43490953e-09 2.10993176e-09] [-2.48859803e-09 2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 -2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 2.43490953e-09 2.10993176e-09] [-2.48859803e-09 -2.43490953e-09 2.10993176e-09] [ 2.48859803e-09 -2.43490953e-09 2.10993176e-09] [-2.48859803e-09 2.43490953e-09 2.10993176e-09] [-2.48859803e-09 -2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 -2.43490953e-09 2.10993176e-09] [-2.48859803e-09 2.43490953e-09 2.10993176e-09] [-2.48859803e-09 -2.43490953e-09 -2.10993176e-09] [ 2.48859803e-09 2.43490953e-09 -2.10993176e-09]] stress = [ 6.41429275e-11 8.71751589e-11 -5.11332045e-11 0.00000000e+00 0.00000000e+00 -9.84346396e-34] energy per atom = -7.5997661777447485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0