element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 17:12:32 -350.254945 1.717373 BFGS: 1 17:12:32 -350.643720 0.821934 BFGS: 2 17:12:32 -350.761844 0.357747 BFGS: 3 17:12:32 -350.810481 0.339137 BFGS: 4 17:12:33 -350.907583 0.367226 BFGS: 5 17:12:33 -350.933790 0.333686 BFGS: 6 17:12:33 -350.947470 0.293810 BFGS: 7 17:12:34 -350.961877 0.248958 BFGS: 8 17:12:34 -350.979323 0.224851 BFGS: 9 17:12:34 -350.992800 0.189996 BFGS: 10 17:12:35 -351.000679 0.167690 BFGS: 11 17:12:35 -351.006847 0.165539 BFGS: 12 17:12:36 -351.016717 0.149561 BFGS: 13 17:12:36 -351.031046 0.191451 BFGS: 14 17:12:36 -351.043680 0.165533 BFGS: 15 17:12:36 -351.053060 0.072715 BFGS: 16 17:12:37 -351.054844 0.057588 BFGS: 17 17:12:37 -351.055208 0.057847 BFGS: 18 17:12:37 -351.055346 0.055283 BFGS: 19 17:12:38 -351.055606 0.050750 BFGS: 20 17:12:38 -351.056075 0.044769 BFGS: 21 17:12:38 -351.057088 0.047367 BFGS: 22 17:12:39 -351.058953 0.064809 BFGS: 23 17:12:40 -351.061640 0.073184 BFGS: 24 17:12:40 -351.063954 0.053661 BFGS: 25 17:12:40 -351.064937 0.021807 BFGS: 26 17:12:41 -351.065143 0.013574 BFGS: 27 17:12:41 -351.065181 0.007056 BFGS: 28 17:12:41 -351.065190 0.001851 BFGS: 29 17:12:42 -351.065192 0.000259 BFGS: 30 17:12:42 -351.065192 0.000047 BFGS: 31 17:12:43 -351.065192 0.000011 BFGS: 32 17:12:43 -351.065192 0.000002 BFGS: 33 17:12:43 -351.065192 0.000000 BFGS: 34 17:12:43 -351.065192 0.000000 BFGS: 35 17:12:44 -351.065192 0.000000 Minimization converged after 35 steps. Maximum force component: 5.873233282095019e-09 eV/Angstrom Maximum stress component: 1.837079652737776e-10 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 = [[1.48806704e-32 9.46864166e-33 5.61382210e-01] [5.00000000e-01 5.00000000e-01 6.13822096e-02] [4.91461393e-33 5.00000000e-01 8.11382210e-01] [5.00000000e-01 8.94260601e-33 3.11382210e-01] [5.00000000e-01 0.00000000e+00 1.88617790e-01] [2.29184694e-32 5.00000000e-01 6.88617790e-01] [5.00000000e-01 5.00000000e-01 9.38617790e-01] [0.00000000e+00 2.65648002e-32 4.38617790e-01] [2.91080066e-33 3.20881745e-32 8.12520892e-01] [5.00000000e-01 5.00000000e-01 3.12520892e-01] [0.00000000e+00 5.00000000e-01 6.25208923e-02] [5.00000000e-01 5.26035648e-33 5.62520892e-01] [5.00000000e-01 4.94473509e-32 9.37479108e-01] [1.18165619e-32 5.00000000e-01 4.37479108e-01] [5.00000000e-01 5.00000000e-01 6.87479108e-01] [0.00000000e+00 4.20828518e-33 1.87479108e-01] [7.60593406e-01 2.39406594e-01 0.00000000e+00] [7.39406594e-01 2.60593406e-01 5.00000000e-01] [7.60593406e-01 2.60593406e-01 2.50000000e-01] [7.39406594e-01 2.39406594e-01 7.50000000e-01] [2.60593406e-01 7.39406594e-01 5.00000000e-01] [2.39406594e-01 7.60593406e-01 0.00000000e+00] [2.60593406e-01 7.60593406e-01 7.50000000e-01] [2.39406594e-01 7.39406594e-01 2.50000000e-01] [7.48580980e-01 2.50000000e-01 1.25000000e-01] [7.51419020e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.48580980e-01 3.75000000e-01] [7.50000000e-01 2.51419020e-01 8.75000000e-01] [2.48580980e-01 7.50000000e-01 6.25000000e-01] [2.51419020e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.48580980e-01 8.75000000e-01] [2.50000000e-01 7.51419020e-01 3.75000000e-01] [7.52777835e-01 3.73703945e-01 6.20688367e-02] [7.47222165e-01 1.26296055e-01 5.62068837e-01] [6.26296055e-01 2.52777835e-01 3.12068837e-01] [8.73703945e-01 2.47222165e-01 8.12068837e-01] [7.47222165e-01 3.73703945e-01 6.87931163e-01] [7.52777835e-01 1.26296055e-01 1.87931163e-01] [8.73703945e-01 2.52777835e-01 4.37931163e-01] [6.26296055e-01 2.47222165e-01 9.37931163e-01] [2.52777835e-01 8.73703945e-01 5.62068837e-01] [2.47222165e-01 6.26296055e-01 6.20688367e-02] [1.26296055e-01 7.52777835e-01 8.12068837e-01] [3.73703945e-01 7.47222165e-01 3.12068837e-01] [2.47222165e-01 8.73703945e-01 1.87931163e-01] [2.52777835e-01 6.26296055e-01 6.87931163e-01] [3.73703945e-01 7.52777835e-01 9.37931163e-01] [1.26296055e-01 7.47222165e-01 4.37931163e-01]] cellpar = Cell([[5.8579450332226175, -5.345084887875306e-37, 2.112324768770582e-36], [-4.1493839907083855e-37, 5.8579450332226175, -6.365452982588895e-18], [2.1249276655726718e-37, -2.4714001757861603e-17, 22.7802196308916]]) forces = [[-5.77637978e-31 -3.94409207e-28 3.63548099e-10] [ 5.77637978e-31 -3.94220798e-28 3.63548099e-10] [ 1.44409494e-31 -3.94986845e-28 3.63548099e-10] [ 3.39115876e-48 -3.93831569e-28 3.63548099e-10] [-3.61023736e-31 3.94517514e-28 -3.63548099e-10] [-1.29968545e-30 3.94409207e-28 -3.63548099e-10] [-3.39115876e-48 3.93831569e-28 -3.63548099e-10] [-3.39115876e-48 3.95564483e-28 -3.63548099e-10] [-1.44409494e-31 -4.56695887e-27 4.21160734e-09] [ 7.22047472e-31 -4.56999147e-27 4.21160734e-09] [-2.31055191e-30 -4.56898060e-27 4.21160734e-09] [ 2.31055191e-30 -4.56854737e-27 4.21160734e-09] [ 1.44409494e-30 4.56638123e-27 -4.21160734e-09] [ 3.61023736e-32 4.56999147e-27 -4.21160734e-09] [-4.04346584e-30 4.56825855e-27 -4.21160734e-09] [ 2.88818989e-30 4.56724769e-27 -4.21160734e-09] [-7.64100251e-10 7.64100251e-10 -8.34791319e-28] [ 7.64100251e-10 -7.64100251e-10 8.34791319e-28] [-7.64100251e-10 -7.64100251e-10 8.46022834e-28] [ 7.64100251e-10 7.64100251e-10 -8.40968652e-28] [-7.64100251e-10 7.64100251e-10 -8.32545016e-28] [ 7.64100251e-10 -7.64100251e-10 8.30298713e-28] [-7.64100251e-10 -7.64100251e-10 8.32545016e-28] [ 7.64100251e-10 7.64100251e-10 -8.34791319e-28] [ 5.87323328e-09 2.31055191e-30 -3.36945463e-30] [-5.87323328e-09 -2.31055191e-30 -2.24630308e-30] [-1.15527596e-30 5.87323328e-09 -6.38543520e-27] [-2.31055191e-30 -5.87323328e-09 6.38318889e-27] [ 5.87323328e-09 2.31055191e-30 -2.24630308e-30] [-5.87323328e-09 5.35903466e-46 -2.11783758e-45] [-4.62110382e-30 5.87323328e-09 -6.38431204e-27] [-1.15527596e-30 -5.87323328e-09 6.38262732e-27] [-5.65756448e-09 7.31355522e-10 9.71371006e-10] [ 5.65756448e-09 -7.31355522e-10 9.71371006e-10] [-7.31355522e-10 -5.65756448e-09 9.71371006e-10] [ 7.31355522e-10 5.65756448e-09 9.71371006e-10] [ 5.65756448e-09 7.31355522e-10 -9.71371006e-10] [-5.65756448e-09 -7.31355522e-10 -9.71371006e-10] [ 7.31355522e-10 -5.65756448e-09 -9.71371006e-10] [-7.31355522e-10 5.65756448e-09 -9.71371006e-10] [-5.65756448e-09 7.31355522e-10 9.71371006e-10] [ 5.65756448e-09 -7.31355522e-10 9.71371006e-10] [-7.31355522e-10 -5.65756448e-09 9.71371006e-10] [ 7.31355522e-10 5.65756448e-09 9.71371006e-10] [ 5.65756448e-09 7.31355522e-10 -9.71371006e-10] [-5.65756448e-09 -7.31355522e-10 -9.71371006e-10] [ 7.31355522e-10 -5.65756448e-09 -9.71371006e-10] [-7.31355522e-10 5.65756448e-09 -9.71371006e-10]] stress = [ 1.20411819e-10 1.20411819e-10 1.83707965e-10 1.14399305e-25 -4.61835449e-35 -2.96238115e-50] energy per atom = -7.3138581582265525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0