element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', '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: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] 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 = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 17:20:41 -510.501556 3.406517 BFGS: 1 17:20:41 -515.222339 1.197432 BFGS: 2 17:20:42 -515.782100 0.370445 BFGS: 3 17:20:42 -515.843624 0.404560 BFGS: 4 17:20:42 -515.870141 0.405082 BFGS: 5 17:20:43 -515.894639 0.395339 BFGS: 6 17:20:43 -515.923223 0.374188 BFGS: 7 17:20:43 -515.952657 0.344889 BFGS: 8 17:20:44 -515.985444 0.308970 BFGS: 9 17:20:45 -516.017930 0.274793 BFGS: 10 17:20:45 -516.051237 0.242697 BFGS: 11 17:20:45 -516.085110 0.212639 BFGS: 12 17:20:46 -516.119096 0.209497 BFGS: 13 17:20:46 -516.152708 0.202053 BFGS: 14 17:20:46 -516.185409 0.189786 BFGS: 15 17:20:46 -516.216593 0.173536 BFGS: 16 17:20:46 -516.245590 0.153834 BFGS: 17 17:20:47 -516.271668 0.131028 BFGS: 18 17:20:47 -516.294054 0.118284 BFGS: 19 17:20:47 -516.311929 0.102136 BFGS: 20 17:20:47 -516.324429 0.077020 BFGS: 21 17:20:47 -516.330476 0.040556 BFGS: 22 17:20:47 -516.331097 0.025914 BFGS: 23 17:20:48 -516.331773 0.016659 BFGS: 24 17:20:48 -516.332386 0.022211 BFGS: 25 17:20:48 -516.332853 0.020910 BFGS: 26 17:20:48 -516.333262 0.016922 BFGS: 27 17:20:48 -516.333551 0.008322 BFGS: 28 17:20:48 -516.333653 0.001934 BFGS: 29 17:20:48 -516.333667 0.000611 BFGS: 30 17:20:49 -516.333667 0.000107 BFGS: 31 17:20:49 -516.333667 0.000022 BFGS: 32 17:20:49 -516.333667 0.000009 BFGS: 33 17:20:49 -516.333667 0.000002 BFGS: 34 17:20:49 -516.333667 0.000001 BFGS: 35 17:20:50 -516.333667 0.000000 BFGS: 36 17:20:50 -516.333667 0.000000 BFGS: 37 17:20:50 -516.333667 0.000000 BFGS: 38 17:20:50 -516.333667 0.000000 Minimization converged after 38 steps. Maximum force component: 6.964551314637391e-09 eV/Angstrom Maximum stress component: 3.418295312877474e-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', '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 = [[5.76195497e-01 0.00000000e+00 2.50000000e-01] [9.23804503e-01 2.20899288e-33 7.50000000e-01] [4.23804503e-01 5.00000000e-01 2.50000000e-01] [7.61954970e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.76195497e-01 1.11794215e-33] [7.50000000e-01 9.23804503e-01 0.00000000e+00] [2.50000000e-01 4.23804503e-01 5.00000000e-01] [7.50000000e-01 7.61954970e-02 5.00000000e-01] [1.74618280e-16 2.50000000e-01 5.76195497e-01] [1.74618280e-16 7.50000000e-01 9.23804503e-01] [5.00000000e-01 2.50000000e-01 4.23804503e-01] [5.00000000e-01 7.50000000e-01 7.61954970e-02] [8.32245789e-01 0.00000000e+00 2.50000000e-01] [6.67754211e-01 0.00000000e+00 7.50000000e-01] [1.67754211e-01 5.00000000e-01 2.50000000e-01] [3.32245789e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.32245789e-01 1.65863771e-33] [7.50000000e-01 6.67754211e-01 0.00000000e+00] [2.50000000e-01 1.67754211e-01 5.00000000e-01] [7.50000000e-01 3.32245789e-01 5.00000000e-01] [1.74618280e-16 2.50000000e-01 8.32245789e-01] [1.74618280e-16 7.50000000e-01 6.67754211e-01] [5.00000000e-01 2.50000000e-01 1.67754211e-01] [5.00000000e-01 7.50000000e-01 3.32245789e-01] [5.05016128e-01 4.03707479e-01 6.03095822e-01] [9.94983872e-01 5.96292521e-01 1.03095822e-01] [4.94983872e-01 9.03707479e-01 8.96904178e-01] [5.01612837e-03 9.62925210e-02 3.96904178e-01] [6.03095822e-01 5.05016128e-01 4.03707479e-01] [1.03095822e-01 9.94983872e-01 5.96292521e-01] [8.96904178e-01 4.94983872e-01 9.03707479e-01] [3.96904178e-01 5.01612837e-03 9.62925210e-02] [4.03707479e-01 6.03095822e-01 5.05016128e-01] [5.96292521e-01 1.03095822e-01 9.94983872e-01] [9.03707479e-01 8.96904178e-01 4.94983872e-01] [9.62925210e-02 3.96904178e-01 5.01612837e-03] [5.01612837e-03 9.03707479e-01 1.03095822e-01] [4.94983872e-01 9.62925210e-02 6.03095822e-01] [9.94983872e-01 4.03707479e-01 3.96904178e-01] [5.05016128e-01 5.96292521e-01 8.96904178e-01] [1.03095822e-01 5.01612837e-03 9.03707479e-01] [6.03095822e-01 4.94983872e-01 9.62925210e-02] [3.96904178e-01 9.94983872e-01 4.03707479e-01] [8.96904178e-01 5.05016128e-01 5.96292521e-01] [9.03707479e-01 1.03095822e-01 5.01612837e-03] [9.62925210e-02 6.03095822e-01 4.94983872e-01] [4.03707479e-01 3.96904178e-01 9.94983872e-01] [5.96292521e-01 8.96904178e-01 5.05016128e-01] [8.66756406e-01 9.81363275e-01 9.79236765e-02] [6.33243594e-01 1.86367248e-02 5.97923677e-01] [1.33243594e-01 4.81363275e-01 4.02076323e-01] [3.66756406e-01 5.18636725e-01 9.02076323e-01] [9.79236765e-02 8.66756406e-01 9.81363275e-01] [5.97923677e-01 6.33243594e-01 1.86367248e-02] [4.02076323e-01 1.33243594e-01 4.81363275e-01] [9.02076323e-01 3.66756406e-01 5.18636725e-01] [9.81363275e-01 9.79236765e-02 8.66756406e-01] [1.86367248e-02 5.97923677e-01 6.33243594e-01] [4.81363275e-01 4.02076323e-01 1.33243594e-01] [5.18636725e-01 9.02076323e-01 3.66756406e-01] [3.66756406e-01 4.81363275e-01 5.97923677e-01] [1.33243594e-01 5.18636725e-01 9.79236765e-02] [6.33243594e-01 9.81363275e-01 9.02076323e-01] [8.66756406e-01 1.86367248e-02 4.02076323e-01] [5.97923677e-01 3.66756406e-01 4.81363275e-01] [9.79236765e-02 1.33243594e-01 5.18636725e-01] [9.02076323e-01 6.33243594e-01 9.81363275e-01] [4.02076323e-01 8.66756406e-01 1.86367248e-02] [4.81363275e-01 5.97923677e-01 3.66756406e-01] [5.18636725e-01 9.79236765e-02 1.33243594e-01] [9.81363275e-01 9.02076323e-01 6.33243594e-01] [1.86367248e-02 4.02076323e-01 8.66756406e-01]] cellpar = Cell([10.285173134741658, 10.285173134741658, 10.285173134741658]) forces = [[ 6.96455131e-09 0.00000000e+00 -8.45163645e-32] [-6.96455131e-09 -1.35226183e-30 8.45163645e-32] [-6.96455131e-09 -3.38065458e-31 0.00000000e+00] [ 6.96455131e-09 -3.38065458e-31 0.00000000e+00] [ 0.00000000e+00 6.96455131e-09 0.00000000e+00] [ 6.76130916e-31 -6.96455131e-09 0.00000000e+00] [ 0.00000000e+00 -6.96455131e-09 0.00000000e+00] [-1.52129456e-30 6.96455131e-09 -6.76130916e-31] [ 0.00000000e+00 0.00000000e+00 6.96455131e-09] [-1.35226183e-30 9.29680009e-31 -6.96455131e-09] [ 0.00000000e+00 0.00000000e+00 -6.96455131e-09] [-3.38065458e-31 -1.52129456e-30 6.96455131e-09] [-5.95391593e-10 0.00000000e+00 1.35226183e-30] [ 5.95391593e-10 -1.69032729e-31 -8.45163645e-32] [ 5.95391593e-10 5.07098187e-31 -1.35226183e-30] [-5.95391593e-10 1.05645456e-32 -3.38065458e-31] [ 4.05678549e-30 -5.95391593e-10 -1.35226183e-30] [ 0.00000000e+00 5.95391593e-10 3.38065458e-31] [-4.05678549e-30 5.95391593e-10 -8.45163645e-31] [ 0.00000000e+00 -5.95391593e-10 -3.38065458e-31] [-1.37339092e-30 4.05678549e-30 -5.95391593e-10] [ 3.38065458e-31 0.00000000e+00 5.95391593e-10] [-8.45163645e-31 -4.05678549e-30 5.95391593e-10] [-3.38065458e-31 0.00000000e+00 -5.95391593e-10] [ 8.89802172e-10 2.79645227e-09 2.11061795e-10] [-8.89802172e-10 -2.79645227e-09 2.11061795e-10] [-8.89802172e-10 2.79645227e-09 -2.11061795e-10] [ 8.89802172e-10 -2.79645227e-09 -2.11061795e-10] [ 2.11061795e-10 8.89802172e-10 2.79645227e-09] [ 2.11061795e-10 -8.89802172e-10 -2.79645227e-09] [-2.11061795e-10 -8.89802172e-10 2.79645227e-09] [-2.11061795e-10 8.89802172e-10 -2.79645227e-09] [ 2.79645227e-09 2.11061795e-10 8.89802172e-10] [-2.79645227e-09 2.11061795e-10 -8.89802172e-10] [ 2.79645227e-09 -2.11061795e-10 -8.89802172e-10] [-2.79645227e-09 -2.11061795e-10 8.89802172e-10] [ 8.89802172e-10 2.79645227e-09 2.11061795e-10] [-8.89802172e-10 -2.79645227e-09 2.11061795e-10] [-8.89802172e-10 2.79645227e-09 -2.11061795e-10] [ 8.89802172e-10 -2.79645227e-09 -2.11061795e-10] [ 2.11061795e-10 8.89802172e-10 2.79645227e-09] [ 2.11061795e-10 -8.89802172e-10 -2.79645227e-09] [-2.11061795e-10 -8.89802172e-10 2.79645227e-09] [-2.11061795e-10 8.89802172e-10 -2.79645227e-09] [ 2.79645227e-09 2.11061795e-10 8.89802172e-10] [-2.79645227e-09 2.11061795e-10 -8.89802172e-10] [ 2.79645227e-09 -2.11061795e-10 -8.89802172e-10] [-2.79645227e-09 -2.11061795e-10 8.89802172e-10] [-5.44238995e-10 2.40606619e-09 1.47208447e-10] [ 5.44238995e-10 -2.40606619e-09 1.47208447e-10] [ 5.44238995e-10 2.40606619e-09 -1.47208447e-10] [-5.44238995e-10 -2.40606619e-09 -1.47208447e-10] [ 1.47208447e-10 -5.44238995e-10 2.40606619e-09] [ 1.47208447e-10 5.44238995e-10 -2.40606619e-09] [-1.47208447e-10 5.44238995e-10 2.40606619e-09] [-1.47208447e-10 -5.44238995e-10 -2.40606619e-09] [ 2.40606619e-09 1.47208447e-10 -5.44238995e-10] [-2.40606619e-09 1.47208447e-10 5.44238995e-10] [ 2.40606619e-09 -1.47208447e-10 5.44238995e-10] [-2.40606619e-09 -1.47208447e-10 -5.44238995e-10] [-5.44238995e-10 2.40606619e-09 1.47208447e-10] [ 5.44238995e-10 -2.40606619e-09 1.47208447e-10] [ 5.44238995e-10 2.40606619e-09 -1.47208447e-10] [-5.44238995e-10 -2.40606619e-09 -1.47208447e-10] [ 1.47208447e-10 -5.44238995e-10 2.40606619e-09] [ 1.47208447e-10 5.44238995e-10 -2.40606619e-09] [-1.47208447e-10 5.44238995e-10 2.40606619e-09] [-1.47208447e-10 -5.44238995e-10 -2.40606619e-09] [ 2.40606619e-09 1.47208447e-10 -5.44238995e-10] [-2.40606619e-09 1.47208447e-10 5.44238995e-10] [ 2.40606619e-09 -1.47208447e-10 5.44238995e-10] [-2.40606619e-09 -1.47208447e-10 -5.44238995e-10]] stress = [-3.41829531e-11 -3.41829531e-11 -3.41829531e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.171300934950223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0