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 16:15:58 -728.106880 1.773733 BFGS: 1 16:15:58 -728.970474 1.034108 BFGS: 2 16:15:58 -729.500438 0.258060 BFGS: 3 16:15:58 -729.542833 0.207025 BFGS: 4 16:15:59 -729.604601 0.172392 BFGS: 5 16:15:59 -729.623057 0.137094 BFGS: 6 16:15:59 -729.642846 0.098791 BFGS: 7 16:15:59 -729.652189 0.080919 BFGS: 8 16:15:59 -729.657445 0.043502 BFGS: 9 16:15:59 -729.658500 0.041569 BFGS: 10 16:15:59 -729.658928 0.034811 BFGS: 11 16:15:59 -729.659315 0.023527 BFGS: 12 16:15:59 -729.659528 0.022927 BFGS: 13 16:15:59 -729.659593 0.022706 BFGS: 14 16:15:59 -729.659629 0.022513 BFGS: 15 16:16:00 -729.659704 0.021876 BFGS: 16 16:16:00 -729.659870 0.020048 BFGS: 17 16:16:01 -729.660199 0.027586 BFGS: 18 16:16:01 -729.660657 0.028901 BFGS: 19 16:16:02 -729.660998 0.016872 BFGS: 20 16:16:03 -729.661098 0.004428 BFGS: 21 16:16:03 -729.661108 0.003488 BFGS: 22 16:16:04 -729.661109 0.003277 BFGS: 23 16:16:04 -729.661109 0.003205 BFGS: 24 16:16:05 -729.661110 0.003099 BFGS: 25 16:16:06 -729.661112 0.002957 BFGS: 26 16:16:07 -729.661115 0.002655 BFGS: 27 16:16:07 -729.661122 0.003607 BFGS: 28 16:16:07 -729.661133 0.003849 BFGS: 29 16:16:08 -729.661142 0.002380 BFGS: 30 16:16:09 -729.661145 0.000727 BFGS: 31 16:16:09 -729.661146 0.000351 BFGS: 32 16:16:10 -729.661146 0.000245 BFGS: 33 16:16:10 -729.661146 0.000104 BFGS: 34 16:16:10 -729.661146 0.000023 BFGS: 35 16:16:11 -729.661146 0.000002 BFGS: 36 16:16:11 -729.661146 0.000000 BFGS: 37 16:16:11 -729.661146 0.000000 BFGS: 38 16:16:12 -729.661146 0.000000 BFGS: 39 16:16:13 -729.661146 0.000000 Minimization converged after 39 steps. Maximum force component: 2.2378063469488056e-09 eV/Angstrom Maximum stress component: 3.8151274381424294e-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 = [[0.00000000e+00 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 2.11114037e-32 8.75000000e-01] [2.50000000e-01 5.45950720e-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 6.01429525e-34 6.11233998e-02] [5.00000000e-01 5.00000000e-01 5.61123400e-01] [4.42306123e-33 5.00000000e-01 3.11123400e-01] [5.00000000e-01 4.63468956e-32 8.11123400e-01] [5.00000000e-01 3.10288539e-32 6.88876600e-01] [0.00000000e+00 5.00000000e-01 1.88876600e-01] [5.00000000e-01 5.00000000e-01 4.38876600e-01] [1.10068708e-32 3.73131787e-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 2.82303655e-32 4.80893617e-01] [5.00000000e-01 2.85074022e-01 1.91063835e-02] [9.58331308e-33 2.14925978e-01 5.19106383e-01] [7.85074022e-01 5.00000000e-01 7.69106383e-01] [7.14925978e-01 0.00000000e+00 2.69106383e-01] [2.85074022e-01 6.33342112e-33 2.69106383e-01] [2.14925978e-01 5.00000000e-01 7.69106383e-01] [2.14925978e-01 4.05044374e-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] [0.00000000e+00 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 0.00000000e+00] [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 2.91989998e-32] [6.93896546e-01 1.93896546e-01 2.50000000e-01] [8.06103454e-01 3.06103454e-01 7.50000000e-01] [3.06103454e-01 6.93896546e-01 1.00758590e-33] [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 3.77059490e-32 8.18265523e-01] [5.00000000e-01 7.97122832e-01 6.81734477e-01] [5.18206864e-33 7.02877168e-01 1.81734477e-01] [2.97122832e-01 5.00000000e-01 4.31734477e-01] [2.02877168e-01 5.22384502e-32 9.31734477e-01] [7.97122832e-01 3.54475198e-32 9.31734477e-01] [7.02877168e-01 5.00000000e-01 4.31734477e-01] [7.02877168e-01 3.76077564e-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([[7.845521659306632, 2.5682259973069347e-37, 2.388955710280026e-41], [-3.4146280075521662e-37, 7.84552165930663, -1.9030628463463303e-18], [-9.567022344722346e-38, -6.6712098851028846e-18, 27.524592313051137]]) forces = [[-5.13737453e-32 -3.86814082e-31 -1.69633397e-31] [ 4.71690619e-69 3.28916042e-49 -1.35706718e-30] [-1.93407041e-31 1.51099251e-33 -2.03560076e-30] [-5.80221124e-31 -6.04397004e-32 1.46606629e-50] [ 5.80221124e-31 -3.32418352e-32 2.03560076e-30] [ 9.67035206e-31 -1.20879401e-32 2.93213258e-51] [-3.02198502e-32 -9.89244670e-70 -9.20192268e-74] [-8.46155805e-32 -1.64458021e-49 6.78533588e-31] [-1.20879401e-32 -1.26758198e-28 5.38150252e-10] [ 1.20879401e-32 -1.31206560e-28 5.38150252e-10] [-1.87050744e-48 -1.30396668e-28 5.38150252e-10] [-2.90110562e-31 -1.30493372e-28 5.38150252e-10] [ 2.41758801e-32 1.29852711e-28 -5.38150252e-10] [ 1.20879401e-32 1.31980188e-28 -5.38150252e-10] [ 5.24314401e-31 1.30553811e-28 -5.38150252e-10] [ 1.87050744e-48 1.30348316e-28 -5.38150252e-10] [ 9.60330361e-47 -2.23780635e-09 3.92319068e-10] [-1.54725633e-30 2.23780635e-09 3.92319068e-10] [ 2.23780635e-09 -9.50874336e-29 3.92319068e-10] [-2.23780635e-09 -9.58610617e-29 3.92319068e-10] [ 7.73628165e-31 -2.23780635e-09 -3.92319068e-10] [-1.16044225e-30 2.23780635e-09 -3.92319068e-10] [-2.23780635e-09 9.58610617e-29 -3.92319068e-10] [ 2.23780635e-09 9.31533632e-29 -3.92319068e-10] [-2.23780635e-09 9.58610617e-29 -3.92319068e-10] [ 2.23780635e-09 9.50874336e-29 -3.92319068e-10] [ 2.23780635e-09 -9.66346899e-29 3.92319068e-10] [-2.23780635e-09 -9.43138054e-29 3.92319068e-10] [ 9.60330361e-47 -2.23780635e-09 3.92319068e-10] [-1.54725633e-30 2.23780635e-09 3.92319068e-10] [ 9.87602883e-47 -2.23780635e-09 -3.92319068e-10] [-1.54725633e-30 2.23780635e-09 -3.92319068e-10] [ 2.88290828e-10 6.21432921e-10 -2.97842844e-10] [-2.88290828e-10 -6.21432921e-10 -2.97842844e-10] [-6.21432921e-10 2.88290828e-10 -2.97842844e-10] [ 6.21432921e-10 -2.88290828e-10 -2.97842844e-10] [-2.88290828e-10 6.21432921e-10 2.97842844e-10] [ 2.88290828e-10 -6.21432921e-10 2.97842844e-10] [ 6.21432921e-10 2.88290828e-10 2.97842844e-10] [-6.21432921e-10 -2.88290828e-10 2.97842844e-10] [-2.88290828e-10 -6.21432921e-10 2.97842844e-10] [ 2.88290828e-10 6.21432921e-10 2.97842844e-10] [ 6.21432921e-10 -2.88290828e-10 2.97842844e-10] [-6.21432921e-10 2.88290828e-10 2.97842844e-10] [ 2.88290828e-10 -6.21432921e-10 -2.97842844e-10] [-2.88290828e-10 6.21432921e-10 -2.97842844e-10] [-6.21432921e-10 -2.88290828e-10 -2.97842844e-10] [ 6.21432921e-10 2.88290828e-10 -2.97842844e-10] [ 2.88290828e-10 6.21432921e-10 -2.97842844e-10] [-2.88290828e-10 -6.21432921e-10 -2.97842844e-10] [-6.21432921e-10 2.88290828e-10 -2.97842844e-10] [ 6.21432921e-10 -2.88290828e-10 -2.97842844e-10] [-2.88290828e-10 6.21432921e-10 2.97842844e-10] [ 2.88290828e-10 -6.21432921e-10 2.97842844e-10] [ 6.21432921e-10 2.88290828e-10 2.97842844e-10] [-6.21432921e-10 -2.88290828e-10 2.97842844e-10] [-2.88290828e-10 -6.21432921e-10 2.97842844e-10] [ 2.88290828e-10 6.21432921e-10 2.97842844e-10] [ 6.21432921e-10 -2.88290828e-10 2.97842844e-10] [-6.21432921e-10 2.88290828e-10 2.97842844e-10] [ 2.88290828e-10 -6.21432921e-10 -2.97842844e-10] [-2.88290828e-10 6.21432921e-10 -2.97842844e-10] [-6.21432921e-10 -2.88290828e-10 -2.97842844e-10] [ 6.21432921e-10 2.88290828e-10 -2.97842844e-10] [ 1.17507200e-10 1.17507200e-10 -2.85033419e-29] [-1.17507200e-10 -1.17507200e-10 2.94575297e-29] [-1.17507200e-10 1.17507200e-10 -2.57892075e-29] [ 1.17507200e-10 -1.17507200e-10 2.91818755e-29] [-1.17507200e-10 1.17507200e-10 -2.85033419e-29] [ 1.17507200e-10 -1.17507200e-10 2.95211422e-29] [ 1.17507200e-10 1.17507200e-10 -2.90122421e-29] [-1.17507200e-10 -1.17507200e-10 2.71462747e-29] [-1.17507200e-10 -1.17507200e-10 2.88426087e-29] [ 1.17507200e-10 1.17507200e-10 -2.57892075e-29] [ 1.17507200e-10 -1.17507200e-10 2.57892075e-29] [-1.17507200e-10 1.17507200e-10 -2.95211422e-29] [ 1.17507200e-10 -1.17507200e-10 2.85033419e-29] [-1.17507200e-10 1.17507200e-10 -2.85033419e-29] [-1.17507200e-10 -1.17507200e-10 2.91818755e-29] [ 1.17507200e-10 1.17507200e-10 -2.98604090e-29] [-5.80221124e-31 -1.82245413e-09 -2.24365302e-10] [ 1.20879401e-31 1.82245413e-09 -2.24365302e-10] [ 1.82245413e-09 5.42833216e-29 -2.24365302e-10] [-1.82245413e-09 5.45734321e-29 -2.24365302e-10] [-4.35165843e-31 -1.82245413e-09 2.24365302e-10] [-8.70331685e-31 1.82245413e-09 2.24365302e-10] [-1.82245413e-09 -5.47184874e-29 2.24365302e-10] [ 1.82245413e-09 -5.42833216e-29 2.24365302e-10] [-1.82245413e-09 -5.37031004e-29 2.24365302e-10] [ 1.82245413e-09 -5.44767286e-29 2.24365302e-10] [ 1.82245413e-09 5.34129899e-29 -2.24365302e-10] [-1.82245413e-09 5.40899145e-29 -2.24365302e-10] [-5.80221124e-31 -1.82245413e-09 -2.24365302e-10] [ 3.86814082e-31 1.82245413e-09 -2.24365302e-10] [-1.93407041e-31 -1.82245413e-09 2.24365302e-10] [-5.80221124e-31 1.82245413e-09 2.24365302e-10]] stress = [-1.15329204e-11 -1.15329204e-11 3.81512744e-11 -1.94605908e-26 1.14158364e-34 -5.71389951e-50] energy per atom = -7.6006369354776995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0