element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 23:20:21 -137.159154 1.3158 BFGS: 1 23:20:21 -137.386492 0.8369 BFGS: 2 23:20:21 -137.558561 0.3824 BFGS: 3 23:20:21 -137.571657 0.3429 BFGS: 4 23:20:21 -137.629462 0.2532 BFGS: 5 23:20:21 -137.639221 0.2906 BFGS: 6 23:20:21 -137.642785 0.3026 BFGS: 7 23:20:21 -137.652228 0.3041 BFGS: 8 23:20:21 -137.666641 0.2821 BFGS: 9 23:20:21 -137.680875 0.2992 BFGS: 10 23:20:21 -137.694751 0.2810 BFGS: 11 23:20:21 -137.706927 0.2183 BFGS: 12 23:20:21 -137.715802 0.1261 BFGS: 13 23:20:21 -137.719364 0.0704 BFGS: 14 23:20:21 -137.720093 0.0490 BFGS: 15 23:20:21 -137.720898 0.0537 BFGS: 16 23:20:21 -137.721172 0.0536 BFGS: 17 23:20:21 -137.721574 0.0490 BFGS: 18 23:20:21 -137.721903 0.0419 BFGS: 19 23:20:21 -137.722263 0.0338 BFGS: 20 23:20:21 -137.722545 0.0327 BFGS: 21 23:20:21 -137.722765 0.0265 BFGS: 22 23:20:21 -137.722938 0.0246 BFGS: 23 23:20:21 -137.723104 0.0267 BFGS: 24 23:20:21 -137.723250 0.0259 BFGS: 25 23:20:21 -137.723347 0.0196 BFGS: 26 23:20:21 -137.723399 0.0130 BFGS: 27 23:20:21 -137.723439 0.0119 BFGS: 28 23:20:21 -137.723492 0.0128 BFGS: 29 23:20:21 -137.723569 0.0157 BFGS: 30 23:20:21 -137.723655 0.0148 BFGS: 31 23:20:21 -137.723709 0.0099 BFGS: 32 23:20:21 -137.723726 0.0067 BFGS: 33 23:20:21 -137.723730 0.0066 BFGS: 34 23:20:21 -137.723732 0.0065 BFGS: 35 23:20:21 -137.723738 0.0063 BFGS: 36 23:20:21 -137.723749 0.0085 BFGS: 37 23:20:21 -137.723769 0.0109 BFGS: 38 23:20:21 -137.723791 0.0090 BFGS: 39 23:20:21 -137.723805 0.0043 BFGS: 40 23:20:21 -137.723809 0.0019 BFGS: 41 23:20:21 -137.723809 0.0014 BFGS: 42 23:20:21 -137.723810 0.0008 BFGS: 43 23:20:21 -137.723810 0.0002 BFGS: 44 23:20:21 -137.723810 0.0001 BFGS: 45 23:20:21 -137.723810 0.0001 BFGS: 46 23:20:21 -137.723810 0.0001 BFGS: 47 23:20:21 -137.723810 0.0001 BFGS: 48 23:20:21 -137.723810 0.0001 BFGS: 49 23:20:21 -137.723810 0.0001 BFGS: 50 23:20:21 -137.723810 0.0000 BFGS: 51 23:20:21 -137.723810 0.0000 BFGS: 52 23:20:21 -137.723810 0.0000 BFGS: 53 23:20:21 -137.723810 0.0000 BFGS: 54 23:20:21 -137.723810 0.0000 BFGS: 55 23:20:21 -137.723810 0.0000 Minimization converged after 55 steps. Maximum force component: 5.222704610891829e-09 eV/Angstrom Maximum stress component: 2.2487821699464522e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.17216128e-01 1.57806559e-01 7.95427344e-01] [5.82783872e-01 1.57806559e-01 2.04572656e-01] [9.17216128e-01 6.57806559e-01 7.95427344e-01] [8.27838719e-02 6.57806559e-01 2.04572656e-01] [6.28821358e-01 7.92622249e-01 8.71239323e-01] [3.71178642e-01 7.92622249e-01 1.28760677e-01] [1.28821358e-01 2.92622249e-01 8.71239323e-01] [8.71178642e-01 2.92622249e-01 1.28760677e-01] [7.88394770e-01 4.42706333e-02 5.37905990e-01] [2.11605230e-01 4.42706333e-02 4.62094010e-01] [2.88394770e-01 5.44270633e-01 5.37905990e-01] [7.11605230e-01 5.44270633e-01 4.62094010e-01] [2.06207820e-16 4.74375177e-01 1.62300104e-16] [5.00000000e-01 9.74375177e-01 1.59077381e-16] [7.38071015e-01 2.60162132e-01 3.33333333e-01] [2.61928985e-01 2.60162132e-01 6.66666667e-01] [2.38071015e-01 7.60162132e-01 3.33333333e-01] [7.61928985e-01 7.60162132e-01 6.66666667e-01]] cellpar = Cell([[8.739963457440735, 3.641363142895818e-19, -0.033280846256641426], [2.1323134196247608e-19, 5.04605683906318, 2.7928256422740793e-18], [0.02042985964653916, 3.0802188800249552e-18, 5.365134696069906]]) forces = [[ 1.59205146e-09 -6.23898129e-11 -5.22270461e-09] [-1.59205146e-09 -6.23898129e-11 5.22270461e-09] [ 1.59205146e-09 -6.23898129e-11 -5.22270461e-09] [-1.59205146e-09 -6.23898129e-11 5.22270461e-09] [-3.00476458e-09 4.31050581e-10 -1.33273631e-09] [ 3.00476458e-09 4.31050581e-10 1.33273631e-09] [-3.00476458e-09 4.31050581e-10 -1.33273631e-09] [ 3.00476458e-09 4.31050581e-10 1.33273631e-09] [-1.24867044e-10 -4.60383370e-10 -6.44523798e-10] [ 1.24867044e-10 -4.60383370e-10 6.44523798e-10] [-1.24867044e-10 -4.60383370e-10 -6.44523798e-10] [ 1.24867044e-10 -4.60383370e-10 6.44523798e-10] [ 7.04269926e-29 1.66663402e-09 9.22426830e-28] [ 7.04269926e-29 1.66663402e-09 9.22426830e-28] [-3.35967722e-10 -7.41594858e-10 -4.81940790e-09] [ 3.35967722e-10 -7.41594858e-10 4.81940790e-09] [-3.35967722e-10 -7.41594858e-10 -4.81940790e-09] [ 3.35967722e-10 -7.41594858e-10 4.81940790e-09]] stress = [-6.12673129e-11 9.57914183e-11 -2.24878217e-10 -4.27537533e-30 1.00419733e-10 3.95138115e-30] energy per atom = -7.651322767903768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.