element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', '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: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 16:13:27 -362.158261 2.234481 BFGS: 1 16:13:27 -363.402845 1.109328 BFGS: 2 16:13:27 -363.805799 0.462164 BFGS: 3 16:13:28 -363.863891 0.201766 BFGS: 4 16:13:28 -363.882116 0.117489 BFGS: 5 16:13:28 -363.889568 0.114620 BFGS: 6 16:13:28 -363.899217 0.120056 BFGS: 7 16:13:28 -363.907770 0.129813 BFGS: 8 16:13:28 -363.917972 0.114335 BFGS: 9 16:13:28 -363.927735 0.109970 BFGS: 10 16:13:28 -363.934702 0.106819 BFGS: 11 16:13:28 -363.938593 0.108916 BFGS: 12 16:13:28 -363.941222 0.111558 BFGS: 13 16:13:28 -363.944415 0.109229 BFGS: 14 16:13:28 -363.949548 0.099775 BFGS: 15 16:13:28 -363.957310 0.113346 BFGS: 16 16:13:28 -363.967232 0.122680 BFGS: 17 16:13:28 -363.974439 0.115245 BFGS: 18 16:13:28 -363.977914 0.071314 BFGS: 19 16:13:28 -363.979341 0.051870 BFGS: 20 16:13:28 -363.980123 0.049011 BFGS: 21 16:13:28 -363.980677 0.045522 BFGS: 22 16:13:28 -363.981118 0.041284 BFGS: 23 16:13:28 -363.981601 0.039705 BFGS: 24 16:13:28 -363.982262 0.043927 BFGS: 25 16:13:28 -363.982980 0.036646 BFGS: 26 16:13:28 -363.983402 0.021174 BFGS: 27 16:13:28 -363.983507 0.019290 BFGS: 28 16:13:28 -363.983524 0.018348 BFGS: 29 16:13:28 -363.983535 0.017867 BFGS: 30 16:13:28 -363.983568 0.016874 BFGS: 31 16:13:28 -363.983640 0.015203 BFGS: 32 16:13:28 -363.983812 0.020238 BFGS: 33 16:13:28 -363.984136 0.027546 BFGS: 34 16:13:28 -363.984555 0.026072 BFGS: 35 16:13:29 -363.984822 0.013313 BFGS: 36 16:13:29 -363.984886 0.002717 BFGS: 37 16:13:29 -363.984890 0.000185 BFGS: 38 16:13:29 -363.984890 0.000028 BFGS: 39 16:13:29 -363.984890 0.000003 BFGS: 40 16:13:29 -363.984890 0.000001 BFGS: 41 16:13:29 -363.984890 0.000000 BFGS: 42 16:13:29 -363.984890 0.000000 BFGS: 43 16:13:29 -363.984890 0.000000 Minimization converged after 43 steps. Maximum force component: 2.4078384967297917e-09 eV/Angstrom Maximum stress component: 9.938201257864127e-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 = [[7.10143099e-01 0.00000000e+00 8.34013242e-36] [2.89856901e-01 5.03111551e-36 0.00000000e+00] [1.00000000e+00 2.89856901e-01 0.00000000e+00] [1.00000000e+00 7.10143099e-01 4.06363959e-35] [2.10143099e-01 5.00000000e-01 5.00000000e-01] [7.89856901e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.89856901e-01 5.00000000e-01] [5.00000000e-01 2.10143099e-01 5.00000000e-01] [3.46811049e-01 3.46811049e-01 2.80981221e-01] [6.53188951e-01 6.53188951e-01 2.80981221e-01] [3.46811049e-01 6.53188951e-01 7.19018779e-01] [6.53188951e-01 3.46811049e-01 7.19018779e-01] [8.46811049e-01 8.46811049e-01 7.80981221e-01] [1.53188951e-01 1.53188951e-01 7.80981221e-01] [8.46811049e-01 1.53188951e-01 2.19018779e-01] [1.53188951e-01 8.46811049e-01 2.19018779e-01] [5.66565325e-01 8.26780923e-01 8.01528332e-01] [4.33434675e-01 1.73219077e-01 8.01528332e-01] [8.26780923e-01 4.33434675e-01 1.98471668e-01] [1.73219077e-01 5.66565325e-01 1.98471668e-01] [4.33434675e-01 8.26780923e-01 1.98471668e-01] [5.66565325e-01 1.73219077e-01 1.98471668e-01] [1.73219077e-01 4.33434675e-01 8.01528332e-01] [8.26780923e-01 5.66565325e-01 8.01528332e-01] [6.65653249e-02 3.26780923e-01 3.01528332e-01] [9.33434675e-01 6.73219077e-01 3.01528332e-01] [3.26780923e-01 9.33434675e-01 6.98471668e-01] [6.73219077e-01 6.65653249e-02 6.98471668e-01] [9.33434675e-01 3.26780923e-01 6.98471668e-01] [6.65653249e-02 6.73219077e-01 6.98471668e-01] [6.73219077e-01 9.33434675e-01 3.01528332e-01] [3.26780923e-01 6.65653249e-02 3.01528332e-01] [4.34256721e-01 7.97897464e-01 6.80032765e-01] [5.65743279e-01 2.02102536e-01 6.80032765e-01] [7.97897464e-01 5.65743279e-01 3.19967235e-01] [2.02102536e-01 4.34256721e-01 3.19967235e-01] [5.65743279e-01 7.97897464e-01 3.19967235e-01] [4.34256721e-01 2.02102536e-01 3.19967235e-01] [2.02102536e-01 5.65743279e-01 6.80032765e-01] [7.97897464e-01 4.34256721e-01 6.80032765e-01] [9.34256721e-01 2.97897464e-01 1.80032765e-01] [6.57432789e-02 7.02102536e-01 1.80032765e-01] [2.97897464e-01 6.57432789e-02 8.19967235e-01] [7.02102536e-01 9.34256721e-01 8.19967235e-01] [6.57432789e-02 2.97897464e-01 8.19967235e-01] [9.34256721e-01 7.02102536e-01 8.19967235e-01] [7.02102536e-01 6.57432789e-02 1.80032765e-01] [2.97897464e-01 9.34256721e-01 1.80032765e-01]] cellpar = Cell([[9.295495033539572, -2.5414319300494795e-36, -3.2570419509854017e-39], [1.3032254294831521e-36, 9.29549503353958, 3.3827603954305585e-19], [3.778262422970736e-37, 2.996044232508862e-19, 8.293987019148556]]) forces = [[ 5.58546173e-10 -1.52709143e-46 -1.95708600e-49] [-5.58546173e-10 1.52709143e-46 1.95708600e-49] [-2.29151645e-31 -5.58546173e-10 -2.07352000e-29] [ 7.83079947e-47 5.58546173e-10 2.03262749e-29] [ 5.58546173e-10 -1.52709143e-46 -1.95708600e-49] [-5.58546173e-10 -7.16098889e-32 1.93102616e-49] [ 2.29151645e-31 -5.58546173e-10 -2.07352000e-29] [ 7.83079947e-47 5.58546173e-10 2.03262749e-29] [ 9.09329595e-11 9.09329595e-11 6.86730716e-10] [-9.09329595e-11 -9.09329595e-11 6.86730716e-10] [ 9.09329595e-11 -9.09329595e-11 -6.86730716e-10] [-9.09329595e-11 9.09329595e-11 -6.86730716e-10] [ 9.09329595e-11 9.09329595e-11 6.86730716e-10] [-9.09329595e-11 -9.09329595e-11 6.86730716e-10] [ 9.09329595e-11 -9.09329595e-11 -6.86730716e-10] [-9.09329595e-11 9.09329595e-11 -6.86730716e-10] [ 1.92416979e-09 -1.31714291e-09 7.32569684e-11] [-1.92416979e-09 1.31714291e-09 7.32569684e-11] [-1.31714291e-09 -1.92416979e-09 -7.32569684e-11] [ 1.31714291e-09 1.92416979e-09 -7.32569684e-11] [-1.92416979e-09 -1.31714291e-09 -7.32569684e-11] [ 1.92416979e-09 1.31714291e-09 -7.32569684e-11] [ 1.31714291e-09 -1.92416979e-09 7.32569684e-11] [-1.31714291e-09 1.92416979e-09 7.32569684e-11] [ 1.92416979e-09 -1.31714291e-09 7.32569684e-11] [-1.92416979e-09 1.31714291e-09 7.32569684e-11] [-1.31714291e-09 -1.92416979e-09 -7.32569684e-11] [ 1.31714291e-09 1.92416979e-09 -7.32569684e-11] [-1.92416979e-09 -1.31714291e-09 -7.32569684e-11] [ 1.92416979e-09 1.31714291e-09 -7.32569684e-11] [ 1.31714291e-09 -1.92416979e-09 7.32569684e-11] [-1.31714291e-09 1.92416979e-09 7.32569684e-11] [-2.01960199e-09 9.81555115e-12 -2.40783850e-09] [ 2.01960199e-09 -9.81555115e-12 -2.40783850e-09] [ 9.81555115e-12 2.01960199e-09 2.40783850e-09] [-9.81555115e-12 -2.01960199e-09 2.40783850e-09] [ 2.01960199e-09 9.81555115e-12 2.40783850e-09] [-2.01960199e-09 -9.81555115e-12 2.40783850e-09] [-9.81555115e-12 2.01960199e-09 -2.40783850e-09] [ 9.81555115e-12 -2.01960199e-09 -2.40783850e-09] [-2.01960199e-09 9.81555115e-12 -2.40783850e-09] [ 2.01960199e-09 -9.81555115e-12 -2.40783850e-09] [ 9.81555115e-12 2.01960199e-09 2.40783850e-09] [-9.81555115e-12 -2.01960199e-09 2.40783850e-09] [ 2.01960199e-09 9.81555115e-12 2.40783850e-09] [-2.01960199e-09 -9.81555115e-12 2.40783850e-09] [-9.81555115e-12 2.01960199e-09 -2.40783850e-09] [ 9.81555115e-12 -2.01960199e-09 -2.40783850e-09]] stress = [ 1.11149507e-11 1.11149507e-11 9.93820126e-11 1.42300122e-26 -7.99382413e-35 -1.05854431e-50] energy per atom = -7.583018550857909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0