element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 12:17:08 -728.106880 1.773733 BFGS: 1 12:17:08 -728.970474 1.034108 BFGS: 2 12:17:09 -729.500438 0.258060 BFGS: 3 12:17:09 -729.542833 0.207025 BFGS: 4 12:17:10 -729.604601 0.172392 BFGS: 5 12:17:10 -729.623057 0.137094 BFGS: 6 12:17:10 -729.642846 0.098791 BFGS: 7 12:17:11 -729.652189 0.080919 BFGS: 8 12:17:11 -729.657445 0.043502 BFGS: 9 12:17:12 -729.658500 0.041569 BFGS: 10 12:17:12 -729.658928 0.034811 BFGS: 11 12:17:12 -729.659315 0.023527 BFGS: 12 12:17:13 -729.659528 0.022927 BFGS: 13 12:17:13 -729.659593 0.022706 BFGS: 14 12:17:14 -729.659629 0.022513 BFGS: 15 12:17:14 -729.659704 0.021876 BFGS: 16 12:17:15 -729.659870 0.020048 BFGS: 17 12:17:15 -729.660199 0.027586 BFGS: 18 12:17:15 -729.660657 0.028901 BFGS: 19 12:17:16 -729.660998 0.016872 BFGS: 20 12:17:16 -729.661098 0.004428 BFGS: 21 12:17:17 -729.661108 0.003488 BFGS: 22 12:17:17 -729.661109 0.003277 BFGS: 23 12:17:17 -729.661109 0.003205 BFGS: 24 12:17:18 -729.661110 0.003099 BFGS: 25 12:17:18 -729.661112 0.002957 BFGS: 26 12:17:19 -729.661115 0.002655 BFGS: 27 12:17:19 -729.661122 0.003607 BFGS: 28 12:17:19 -729.661133 0.003849 BFGS: 29 12:17:20 -729.661142 0.002380 BFGS: 30 12:17:20 -729.661145 0.000727 BFGS: 31 12:17:21 -729.661146 0.000351 BFGS: 32 12:17:21 -729.661146 0.000245 BFGS: 33 12:17:21 -729.661146 0.000104 BFGS: 34 12:17:22 -729.661146 0.000023 BFGS: 35 12:17:22 -729.661146 0.000002 BFGS: 36 12:17:22 -729.661146 0.000000 BFGS: 37 12:17:23 -729.661146 0.000000 BFGS: 38 12:17:23 -729.661146 0.000000 BFGS: 39 12:17:24 -729.661146 0.000000 Minimization converged after 39 steps. Maximum force component: 2.237843222206292e-09 eV/Angstrom Maximum stress component: 3.814866968974765e-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', '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 = [[1.23826912e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.23722645e-32 8.75000000e-01] [2.50000000e-01 2.57755511e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 0.00000000e+00 6.11233998e-02] [5.00000000e-01 5.00000000e-01 5.61123400e-01] [6.35361578e-33 5.00000000e-01 3.11123400e-01] [5.00000000e-01 5.16492947e-32 8.11123400e-01] [5.00000000e-01 5.17965836e-32 6.88876600e-01] [0.00000000e+00 5.00000000e-01 1.88876600e-01] [5.00000000e-01 5.00000000e-01 4.38876600e-01] [0.00000000e+00 3.38764385e-32 9.38876600e-01] [0.00000000e+00 2.85074022e-01 7.30893617e-01] [5.00000000e-01 2.14925978e-01 2.30893617e-01] [7.14925978e-01 5.00000000e-01 9.80893617e-01] [7.85074022e-01 4.41866590e-32 4.80893617e-01] [5.00000000e-01 2.85074022e-01 1.91063835e-02] [7.16582518e-33 2.14925978e-01 5.19106383e-01] [7.85074022e-01 5.00000000e-01 7.69106383e-01] [7.14925978e-01 3.04765206e-32 2.69106383e-01] [2.85074022e-01 2.49900105e-32 2.69106383e-01] [2.14925978e-01 5.00000000e-01 7.69106383e-01] [2.14925978e-01 1.74046340e-32 4.80893617e-01] [2.85074022e-01 5.00000000e-01 9.80893617e-01] [5.00000000e-01 7.85074022e-01 2.30893617e-01] [0.00000000e+00 7.14925978e-01 7.30893617e-01] [2.61779602e-33 7.85074022e-01 5.19106383e-01] [5.00000000e-01 7.14925978e-01 1.91063835e-02] [3.30090182e-01 7.76515456e-01 5.42818303e-01] [1.69909818e-01 7.23484544e-01 4.28183028e-02] [2.23484544e-01 8.30090182e-01 7.92818303e-01] [2.76515456e-01 6.69909818e-01 2.92818303e-01] [1.69909818e-01 7.76515456e-01 2.07181697e-01] [3.30090182e-01 7.23484544e-01 7.07181697e-01] [2.76515456e-01 8.30090182e-01 9.57181697e-01] [2.23484544e-01 6.69909818e-01 4.57181697e-01] [6.69909818e-01 7.23484544e-01 7.07181697e-01] [8.30090182e-01 7.76515456e-01 2.07181697e-01] [7.76515456e-01 6.69909818e-01 4.57181697e-01] [7.23484544e-01 8.30090182e-01 9.57181697e-01] [8.30090182e-01 7.23484544e-01 4.28183028e-02] [6.69909818e-01 7.76515456e-01 5.42818303e-01] [7.23484544e-01 6.69909818e-01 2.92818303e-01] [7.76515456e-01 8.30090182e-01 7.92818303e-01] [8.30090182e-01 2.76515456e-01 4.28183028e-02] [6.69909818e-01 2.23484544e-01 5.42818303e-01] [7.23484544e-01 3.30090182e-01 2.92818303e-01] [7.76515456e-01 1.69909818e-01 7.92818303e-01] [6.69909818e-01 2.76515456e-01 7.07181697e-01] [8.30090182e-01 2.23484544e-01 2.07181697e-01] [7.76515456e-01 3.30090182e-01 4.57181697e-01] [7.23484544e-01 1.69909818e-01 9.57181697e-01] [1.69909818e-01 2.23484544e-01 2.07181697e-01] [3.30090182e-01 2.76515456e-01 7.07181697e-01] [2.76515456e-01 1.69909818e-01 9.57181697e-01] [2.23484544e-01 3.30090182e-01 4.57181697e-01] [3.30090182e-01 2.23484544e-01 5.42818303e-01] [1.69909818e-01 2.76515456e-01 4.28183028e-02] [2.23484544e-01 1.69909818e-01 7.92818303e-01] [2.76515456e-01 3.30090182e-01 2.92818303e-01] [3.06103454e-01 3.06103454e-01 7.91724617e-33] [1.93896546e-01 1.93896546e-01 5.00000000e-01] [6.93896546e-01 8.06103454e-01 2.50000000e-01] [8.06103454e-01 6.93896546e-01 7.50000000e-01] [1.93896546e-01 3.06103454e-01 7.50000000e-01] [3.06103454e-01 1.93896546e-01 2.50000000e-01] [8.06103454e-01 8.06103454e-01 5.00000000e-01] [6.93896546e-01 6.93896546e-01 9.16623287e-34] [6.93896546e-01 1.93896546e-01 2.50000000e-01] [8.06103454e-01 3.06103454e-01 7.50000000e-01] [3.06103454e-01 6.93896546e-01 0.00000000e+00] [1.93896546e-01 8.06103454e-01 5.00000000e-01] [8.06103454e-01 1.93896546e-01 5.00000000e-01] [6.93896546e-01 3.06103454e-01 0.00000000e+00] [1.93896546e-01 6.93896546e-01 7.50000000e-01] [3.06103454e-01 8.06103454e-01 2.50000000e-01] [0.00000000e+00 7.97122832e-01 6.82655227e-02] [5.00000000e-01 7.02877168e-01 5.68265523e-01] [2.02877168e-01 5.00000000e-01 3.18265523e-01] [2.97122832e-01 5.31221833e-32 8.18265523e-01] [5.00000000e-01 7.97122832e-01 6.81734477e-01] [0.00000000e+00 7.02877168e-01 1.81734477e-01] [2.97122832e-01 5.00000000e-01 4.31734477e-01] [2.02877168e-01 7.74248458e-32 9.31734477e-01] [7.97122832e-01 6.36778852e-32 9.31734477e-01] [7.02877168e-01 5.00000000e-01 4.31734477e-01] [7.02877168e-01 3.40728237e-32 8.18265523e-01] [7.97122832e-01 5.00000000e-01 3.18265523e-01] [5.00000000e-01 2.97122832e-01 5.68265523e-01] [0.00000000e+00 2.02877168e-01 6.82655227e-02] [0.00000000e+00 2.97122832e-01 1.81734477e-01] [5.00000000e-01 2.02877168e-01 6.81734477e-01]] cellpar = Cell([[7.845521659306628, 3.983128052232336e-37, 2.273580879964091e-40], [1.8210314308449323e-37, 7.84552165930663, -8.128406750088516e-19], [-1.928338808883285e-37, -2.847955282436593e-18, 27.524592313051116]]) forces = [[ 1.45055281e-31 7.36437656e-69 4.20360720e-72] [ 1.20879401e-31 3.86814082e-31 -4.00761394e-50] [-7.25276404e-32 1.20879401e-31 3.39266794e-31] [-1.93407041e-31 -9.67035206e-32 1.00190349e-50] [-3.86814082e-31 -4.83517603e-32 5.00951743e-51] [ 3.86814082e-31 2.41758801e-32 6.78533588e-31] [-7.25276404e-32 -1.40415036e-49 1.35706718e-30] [ 2.41758801e-31 1.93407041e-31 -2.00380697e-50] [-9.67035206e-32 -5.76165469e-29 5.38153627e-10] [ 1.20879401e-31 -5.54890695e-29 5.38153627e-10] [-7.73628165e-31 -5.55615971e-29 5.38153627e-10] [-7.73628165e-31 -5.57791800e-29 5.38153627e-10] [-7.25276404e-32 5.49088484e-29 -5.38153627e-10] [ 3.77023758e-48 5.58758836e-29 -5.38153627e-10] [-1.54725633e-30 5.56945645e-29 -5.38153627e-10] [-7.73628165e-31 5.56824765e-29 -5.38153627e-10] [-7.73628165e-31 -2.23784322e-09 3.92247918e-10] [-6.76924644e-31 2.23784322e-09 3.92247918e-10] [ 2.23784322e-09 -4.05856885e-29 3.92247918e-10] [-2.23784322e-09 -3.94252463e-29 3.92247918e-10] [ 7.37364345e-31 -2.23784322e-09 -3.92247918e-10] [ 5.46908303e-47 2.23784322e-09 -3.92247918e-10] [-2.23784322e-09 3.90384322e-29 -3.92247918e-10] [ 2.23784322e-09 4.13593167e-29 -3.92247918e-10] [-2.23784322e-09 4.19395378e-29 -3.92247918e-10] [ 2.23784322e-09 4.05856885e-29 -3.92247918e-10] [ 2.23784322e-09 -4.11659097e-29 3.92247918e-10] [-2.23784322e-09 -4.21329449e-29 3.92247918e-10] [-1.06373873e-30 -2.23784322e-09 3.92247918e-10] [-7.73628165e-31 2.23784322e-09 3.92247918e-10] [-7.73628165e-31 -2.23784322e-09 -3.92247918e-10] [ 3.26374382e-31 2.23784322e-09 -3.92247918e-10] [ 2.88287372e-10 6.21431121e-10 -2.97795234e-10] [-2.88287372e-10 -6.21431121e-10 -2.97795234e-10] [-6.21431121e-10 2.88287372e-10 -2.97795234e-10] [ 6.21431121e-10 -2.88287372e-10 -2.97795234e-10] [-2.88287372e-10 6.21431121e-10 2.97795234e-10] [ 2.88287372e-10 -6.21431121e-10 2.97795234e-10] [ 6.21431121e-10 2.88287372e-10 2.97795234e-10] [-6.21431121e-10 -2.88287372e-10 2.97795234e-10] [-2.88287372e-10 -6.21431121e-10 2.97795234e-10] [ 2.88287372e-10 6.21431121e-10 2.97795234e-10] [ 6.21431121e-10 -2.88287372e-10 2.97795234e-10] [-6.21431121e-10 2.88287372e-10 2.97795234e-10] [ 2.88287372e-10 -6.21431121e-10 -2.97795234e-10] [-2.88287372e-10 6.21431121e-10 -2.97795234e-10] [-6.21431121e-10 -2.88287372e-10 -2.97795234e-10] [ 6.21431121e-10 2.88287372e-10 -2.97795234e-10] [ 2.88287372e-10 6.21431121e-10 -2.97795234e-10] [-2.88287372e-10 -6.21431121e-10 -2.97795234e-10] [-6.21431121e-10 2.88287372e-10 -2.97795234e-10] [ 6.21431121e-10 -2.88287372e-10 -2.97795234e-10] [-2.88287372e-10 6.21431121e-10 2.97795234e-10] [ 2.88287372e-10 -6.21431121e-10 2.97795234e-10] [ 6.21431121e-10 2.88287372e-10 2.97795234e-10] [-6.21431121e-10 -2.88287372e-10 2.97795234e-10] [-2.88287372e-10 -6.21431121e-10 2.97795234e-10] [ 2.88287372e-10 6.21431121e-10 2.97795234e-10] [ 6.21431121e-10 -2.88287372e-10 2.97795234e-10] [-6.21431121e-10 2.88287372e-10 2.97795234e-10] [ 2.88287372e-10 -6.21431121e-10 -2.97795234e-10] [-2.88287372e-10 6.21431121e-10 -2.97795234e-10] [-6.21431121e-10 -2.88287372e-10 -2.97795234e-10] [ 6.21431121e-10 2.88287372e-10 -2.97795234e-10] [ 1.17510110e-10 1.17510110e-10 -1.21747159e-29] [-1.17510110e-10 -1.17510110e-10 1.28532494e-29] [-1.17510110e-10 1.17510110e-10 -1.28532494e-29] [ 1.17510110e-10 -1.17510110e-10 1.11569155e-29] [-1.17510110e-10 1.17510110e-10 -1.14961823e-29] [ 1.17510110e-10 -1.17510110e-10 7.76424753e-30] [ 1.17510110e-10 1.17510110e-10 -8.10351432e-30] [-1.17510110e-10 -1.17510110e-10 1.08176487e-29] [-1.17510110e-10 -1.17510110e-10 1.14961823e-29] [ 1.17510110e-10 1.17510110e-10 -8.78204791e-30] [ 1.17510110e-10 -1.17510110e-10 1.35317830e-29] [-1.17510110e-10 1.17510110e-10 -1.21747159e-29] [ 1.17510110e-10 -1.17510110e-10 9.46058150e-30] [-1.17510110e-10 1.17510110e-10 -1.35317830e-29] [-1.17510110e-10 -1.17510110e-10 8.44278112e-30] [ 1.17510110e-10 1.17510110e-10 -1.38710498e-29] [-7.73628165e-31 -1.82245880e-09 -2.24406546e-10] [ 1.16044225e-30 1.82245880e-09 -2.24406546e-10] [ 1.82245880e-09 2.43796711e-29 -2.24406546e-10] [-1.82245880e-09 2.55401134e-29 -2.24406546e-10] [-1.54725633e-30 -1.82245880e-09 2.24406546e-10] [ 1.93407041e-30 1.82245880e-09 2.24406546e-10] [-1.82245880e-09 -2.39928571e-29 2.24406546e-10] [ 1.82245880e-09 -2.24456007e-29 2.24406546e-10] [-1.82245880e-09 -2.16719726e-29 2.24406546e-10] [ 1.82245880e-09 -2.81511084e-29 2.24406546e-10] [ 1.82245880e-09 2.39928571e-29 -2.24406546e-10] [-1.82245880e-09 1.93994398e-29 -2.24406546e-10] [-4.07290986e-47 -1.82245880e-09 -2.24406546e-10] [ 1.16044225e-30 1.82245880e-09 -2.24406546e-10] [-3.09451266e-30 -1.82245880e-09 2.24406546e-10] [ 1.93407041e-30 1.82245880e-09 2.24406546e-10]] stress = [-1.15347921e-11 -1.15347921e-11 3.81486697e-11 2.84806247e-26 -3.37038777e-48 -2.32892410e-63] energy per atom = -7.600636935477708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0