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 18:08:00 -362.158261 2.2345 BFGS: 1 18:08:00 -363.402845 1.1093 BFGS: 2 18:08:01 -363.805799 0.4622 BFGS: 3 18:08:01 -363.863891 0.2018 BFGS: 4 18:08:01 -363.882116 0.1175 BFGS: 5 18:08:01 -363.889568 0.1146 BFGS: 6 18:08:01 -363.899217 0.1201 BFGS: 7 18:08:01 -363.907770 0.1298 BFGS: 8 18:08:01 -363.917972 0.1143 BFGS: 9 18:08:01 -363.927735 0.1100 BFGS: 10 18:08:01 -363.934702 0.1068 BFGS: 11 18:08:01 -363.938593 0.1089 BFGS: 12 18:08:01 -363.941222 0.1116 BFGS: 13 18:08:01 -363.944415 0.1092 BFGS: 14 18:08:01 -363.949548 0.0998 BFGS: 15 18:08:01 -363.957310 0.1133 BFGS: 16 18:08:01 -363.967232 0.1227 BFGS: 17 18:08:01 -363.974439 0.1152 BFGS: 18 18:08:01 -363.977914 0.0713 BFGS: 19 18:08:01 -363.979341 0.0519 BFGS: 20 18:08:01 -363.980123 0.0490 BFGS: 21 18:08:01 -363.980677 0.0455 BFGS: 22 18:08:01 -363.981118 0.0413 BFGS: 23 18:08:01 -363.981601 0.0397 BFGS: 24 18:08:01 -363.982262 0.0439 BFGS: 25 18:08:01 -363.982980 0.0366 BFGS: 26 18:08:01 -363.983402 0.0212 BFGS: 27 18:08:01 -363.983507 0.0193 BFGS: 28 18:08:01 -363.983524 0.0183 BFGS: 29 18:08:01 -363.983535 0.0179 BFGS: 30 18:08:01 -363.983568 0.0169 BFGS: 31 18:08:01 -363.983640 0.0152 BFGS: 32 18:08:01 -363.983812 0.0202 BFGS: 33 18:08:01 -363.984136 0.0275 BFGS: 34 18:08:01 -363.984555 0.0261 BFGS: 35 18:08:01 -363.984822 0.0133 BFGS: 36 18:08:01 -363.984886 0.0027 BFGS: 37 18:08:01 -363.984890 0.0002 BFGS: 38 18:08:01 -363.984890 0.0000 BFGS: 39 18:08:01 -363.984890 0.0000 BFGS: 40 18:08:01 -363.984890 0.0000 BFGS: 41 18:08:01 -363.984890 0.0000 BFGS: 42 18:08:01 -363.984890 0.0000 BFGS: 43 18:08:01 -363.984890 0.0000 Minimization converged after 43 steps. Maximum force component: 2.4078112260093876e-09 eV/Angstrom Maximum stress component: 9.938018148695726e-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 3.84979103e-33 1.64332733e-35] [2.89856901e-01 0.00000000e+00 3.38777931e-35] [1.00000000e+00 2.89856901e-01 3.48311965e-35] [1.00000000e+00 7.10143099e-01 0.00000000e+00] [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([[9.295495033539577, 2.6949181898296363e-37, -3.257041950985679e-39], [1.5043573839650808e-36, 9.295495033539572, -1.484048836133327e-18], [3.778262422970733e-37, -1.341267190243025e-18, 8.29398701914855]]) forces = [[ 5.58552930e-10 1.59288576e-47 1.63570053e-30] [-5.58552930e-10 -1.61933759e-47 1.95710967e-49] [ 9.16606578e-31 -5.58552930e-10 9.24457615e-29] [ 4.58303289e-31 5.58552930e-10 -9.08100610e-29] [ 5.58552930e-10 -2.29151645e-31 1.43123796e-30] [-5.58552930e-10 -1.62099083e-47 1.02231283e-31] [ 9.16606578e-31 -5.58552930e-10 9.22412990e-29] [ 2.29151645e-31 5.58552930e-10 -9.08100610e-29] [ 9.09399023e-11 9.09399023e-11 6.86731500e-10] [-9.09399023e-11 -9.09399023e-11 6.86731500e-10] [ 9.09399023e-11 -9.09399023e-11 -6.86731500e-10] [-9.09399023e-11 9.09399023e-11 -6.86731500e-10] [ 9.09399023e-11 9.09399023e-11 6.86731500e-10] [-9.09399023e-11 -9.09399023e-11 6.86731500e-10] [ 9.09399023e-11 -9.09399023e-11 -6.86731500e-10] [-9.09399023e-11 9.09399023e-11 -6.86731500e-10] [ 1.92420299e-09 -1.31712043e-09 7.32643731e-11] [-1.92420299e-09 1.31712043e-09 7.32643731e-11] [-1.31712043e-09 -1.92420299e-09 -7.32643731e-11] [ 1.31712043e-09 1.92420299e-09 -7.32643731e-11] [-1.92420299e-09 -1.31712043e-09 -7.32643731e-11] [ 1.92420299e-09 1.31712043e-09 -7.32643731e-11] [ 1.31712043e-09 -1.92420299e-09 7.32643731e-11] [-1.31712043e-09 1.92420299e-09 7.32643731e-11] [ 1.92420299e-09 -1.31712043e-09 7.32643731e-11] [-1.92420299e-09 1.31712043e-09 7.32643731e-11] [-1.31712043e-09 -1.92420299e-09 -7.32643731e-11] [ 1.31712043e-09 1.92420299e-09 -7.32643731e-11] [-1.92420299e-09 -1.31712043e-09 -7.32643731e-11] [ 1.92420299e-09 1.31712043e-09 -7.32643731e-11] [ 1.31712043e-09 -1.92420299e-09 7.32643731e-11] [-1.31712043e-09 1.92420299e-09 7.32643731e-11] [-2.01965392e-09 9.83029717e-12 -2.40781123e-09] [ 2.01965392e-09 -9.83029717e-12 -2.40781123e-09] [ 9.83029717e-12 2.01965392e-09 2.40781123e-09] [-9.83029717e-12 -2.01965392e-09 2.40781123e-09] [ 2.01965392e-09 9.83029717e-12 2.40781123e-09] [-2.01965392e-09 -9.83029717e-12 2.40781123e-09] [-9.83029717e-12 2.01965392e-09 -2.40781123e-09] [ 9.83029717e-12 -2.01965392e-09 -2.40781123e-09] [-2.01965392e-09 9.83029717e-12 -2.40781123e-09] [ 2.01965392e-09 -9.83029717e-12 -2.40781123e-09] [ 9.83029717e-12 2.01965392e-09 2.40781123e-09] [-9.83029717e-12 -2.01965392e-09 2.40781123e-09] [ 2.01965392e-09 9.83029717e-12 2.40781123e-09] [-2.01965392e-09 -9.83029717e-12 2.40781123e-09] [-9.83029717e-12 2.01965392e-09 -2.40781123e-09] [ 9.83029717e-12 -2.01965392e-09 -2.40781123e-09]] stress = [1.11144396e-11 1.11144396e-11 9.93801815e-11 3.09279538e-27 2.55802372e-33 7.86489854e-50] energy per atom = -7.583018550857911 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0