element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/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: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 16:25:21 -313.826151 1.514527 BFGS: 1 16:25:21 -313.777062 2.522277 BFGS: 2 16:25:21 -314.131274 0.874309 BFGS: 3 16:25:22 -314.236161 0.796627 BFGS: 4 16:25:22 -314.287336 0.363391 BFGS: 5 16:25:22 -314.313735 0.289288 BFGS: 6 16:25:22 -314.328418 0.247177 BFGS: 7 16:25:22 -314.341840 0.234216 BFGS: 8 16:25:22 -314.361745 0.252983 BFGS: 9 16:25:22 -314.382483 0.314858 BFGS: 10 16:25:22 -314.405650 0.206772 BFGS: 11 16:25:22 -314.428024 0.221800 BFGS: 12 16:25:22 -314.450358 0.238160 BFGS: 13 16:25:23 -314.472257 0.213487 BFGS: 14 16:25:23 -314.491670 0.189795 BFGS: 15 16:25:23 -314.505584 0.131325 BFGS: 16 16:25:23 -314.510736 0.075329 BFGS: 17 16:25:23 -314.514736 0.076567 BFGS: 18 16:25:23 -314.521850 0.140419 BFGS: 19 16:25:23 -314.529094 0.168720 BFGS: 20 16:25:23 -314.535334 0.111613 BFGS: 21 16:25:24 -314.538747 0.052489 BFGS: 22 16:25:24 -314.540640 0.053924 BFGS: 23 16:25:24 -314.542228 0.059465 BFGS: 24 16:25:24 -314.543499 0.061895 BFGS: 25 16:25:25 -314.544045 0.034944 BFGS: 26 16:25:25 -314.544193 0.034581 BFGS: 27 16:25:25 -314.544408 0.037782 BFGS: 28 16:25:25 -314.544818 0.042974 BFGS: 29 16:25:25 -314.545366 0.032111 BFGS: 30 16:25:25 -314.545703 0.012788 BFGS: 31 16:25:26 -314.545819 0.012087 BFGS: 32 16:25:26 -314.545845 0.011328 BFGS: 33 16:25:26 -314.545901 0.010408 BFGS: 34 16:25:27 -314.545995 0.014997 BFGS: 35 16:25:27 -314.546180 0.024634 BFGS: 36 16:25:28 -314.546482 0.035659 BFGS: 37 16:25:28 -314.546849 0.037812 BFGS: 38 16:25:29 -314.547041 0.024242 BFGS: 39 16:25:29 -314.547013 0.006468 BFGS: 40 16:25:29 -314.546971 0.000540 BFGS: 41 16:25:30 -314.546967 0.000099 BFGS: 42 16:25:30 -314.546966 0.000022 BFGS: 43 16:25:30 -314.546967 0.000007 BFGS: 44 16:25:31 -314.546967 0.000000 BFGS: 45 16:25:31 -314.546967 0.000000 BFGS: 46 16:25:31 -314.546967 0.000000 BFGS: 47 16:25:32 -314.546967 0.000000 Minimization converged after 47 steps. Maximum force component: 2.1886884556329198e-09 eV/Angstrom Maximum stress component: 5.410674402394553e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.38211886e-01 0.00000000e+00 2.50000000e-01] [7.61788114e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 7.38211886e-01 7.50000000e-01] [5.00000000e-01 2.61788114e-01 7.50000000e-01] [2.61788114e-01 5.00000000e-01 2.50000000e-01] [7.38211886e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.61788114e-01 7.50000000e-01] [4.88063754e-17 2.38211886e-01 7.50000000e-01] [8.66702275e-01 3.66702275e-01 1.81145976e-32] [1.33297725e-01 6.33297725e-01 0.00000000e+00] [1.33297725e-01 3.66702275e-01 5.00000000e-01] [8.66702275e-01 6.33297725e-01 5.00000000e-01] [6.33297725e-01 1.33297725e-01 5.00000000e-01] [3.66702275e-01 8.66702275e-01 5.00000000e-01] [3.66702275e-01 1.33297725e-01 0.00000000e+00] [6.33297725e-01 8.66702275e-01 0.00000000e+00] [1.74324002e-01 9.19282769e-01 9.42868974e-01] [8.25675998e-01 8.07172313e-02 9.42868974e-01] [5.80717231e-01 6.74324002e-01 4.42868974e-01] [4.19282769e-01 3.25675998e-01 4.42868974e-01] [8.25675998e-01 9.19282769e-01 5.57131026e-01] [1.74324002e-01 8.07172313e-02 5.57131026e-01] [4.19282769e-01 6.74324002e-01 5.71310261e-02] [5.80717231e-01 3.25675998e-01 5.71310261e-02] [3.25675998e-01 5.80717231e-01 5.57131026e-01] [6.74324002e-01 4.19282769e-01 5.57131026e-01] [9.19282769e-01 8.25675998e-01 5.71310261e-02] [8.07172313e-02 1.74324002e-01 5.71310261e-02] [6.74324002e-01 5.80717231e-01 9.42868974e-01] [3.25675998e-01 4.19282769e-01 9.42868974e-01] [8.07172313e-02 8.25675998e-01 4.42868974e-01] [9.19282769e-01 1.74324002e-01 4.42868974e-01] [2.15453853e-01 5.73496367e-02 6.20920871e-02] [7.84546147e-01 9.42650363e-01 6.20920871e-02] [4.42650363e-01 7.15453853e-01 5.62092087e-01] [5.57349637e-01 2.84546147e-01 5.62092087e-01] [7.84546147e-01 5.73496367e-02 4.37907913e-01] [2.15453853e-01 9.42650363e-01 4.37907913e-01] [5.57349637e-01 7.15453853e-01 9.37907913e-01] [4.42650363e-01 2.84546147e-01 9.37907913e-01] [2.84546147e-01 4.42650363e-01 4.37907913e-01] [7.15453853e-01 5.57349637e-01 4.37907913e-01] [5.73496367e-02 7.84546147e-01 9.37907913e-01] [9.42650363e-01 2.15453853e-01 9.37907913e-01] [7.15453853e-01 4.42650363e-01 6.20920871e-02] [2.84546147e-01 5.57349637e-01 6.20920871e-02] [9.42650363e-01 7.84546147e-01 5.62092087e-01] [5.73496367e-02 2.15453853e-01 5.62092087e-01]] cellpar = Cell([[9.014466493873345, -1.7013480849134867e-36, -7.48847376912359e-39], [7.440873158193629e-37, 9.014466493873348, 9.275549785183265e-18], [2.544937456539067e-36, 8.329803317351828e-18, 7.995205576566637]]) forces = [[ 2.92274013e-10 -5.51624251e-47 -2.42797096e-49] [-2.92274013e-10 5.51624251e-47 2.42797096e-49] [ 2.41253752e-47 2.92274013e-10 2.99950670e-28] [ 1.77779005e-30 -2.92274013e-10 -3.00739058e-28] [-2.92274013e-10 8.88895025e-31 8.37662397e-31] [ 2.92274013e-10 -4.44447512e-31 7.88388139e-31] [-2.41253752e-47 -2.92274013e-10 -3.00344864e-28] [-1.77779005e-30 2.92274013e-10 3.00739058e-28] [-1.92936639e-10 -1.92936639e-10 -1.99312993e-28] [ 1.92936639e-10 1.92936639e-10 1.99312993e-28] [ 1.92936639e-10 -1.92936639e-10 -1.98524605e-28] [-1.92936639e-10 1.92936639e-10 1.98130411e-28] [ 1.92936639e-10 1.92936639e-10 1.99312993e-28] [-1.92936639e-10 -1.92936639e-10 -1.99312993e-28] [-1.92936639e-10 1.92936639e-10 1.98721702e-28] [ 1.92936639e-10 -1.92936639e-10 -1.98130411e-28] [ 6.32032080e-10 -6.92269902e-10 -3.80195160e-10] [-6.32032080e-10 6.92269902e-10 -3.80195160e-10] [ 6.92269902e-10 6.32032080e-10 -3.80195160e-10] [-6.92269902e-10 -6.32032080e-10 -3.80195160e-10] [-6.32032080e-10 -6.92269902e-10 3.80195160e-10] [ 6.32032080e-10 6.92269902e-10 3.80195160e-10] [-6.92269902e-10 6.32032080e-10 3.80195160e-10] [ 6.92269902e-10 -6.32032080e-10 3.80195160e-10] [-6.32032080e-10 6.92269902e-10 3.80195160e-10] [ 6.32032080e-10 -6.92269902e-10 3.80195160e-10] [-6.92269902e-10 -6.32032080e-10 3.80195160e-10] [ 6.92269902e-10 6.32032080e-10 3.80195160e-10] [ 6.32032080e-10 6.92269902e-10 -3.80195160e-10] [-6.32032080e-10 -6.92269902e-10 -3.80195160e-10] [ 6.92269902e-10 -6.32032080e-10 -3.80195160e-10] [-6.92269902e-10 6.32032080e-10 -3.80195160e-10] [-2.18868846e-09 -6.43330459e-11 -1.60852088e-09] [ 2.18868846e-09 6.43330459e-11 -1.60852088e-09] [ 6.43330459e-11 -2.18868846e-09 -1.60852088e-09] [-6.43330459e-11 2.18868846e-09 -1.60852088e-09] [ 2.18868846e-09 -6.43330459e-11 1.60852088e-09] [-2.18868846e-09 6.43330459e-11 1.60852088e-09] [-6.43330459e-11 -2.18868846e-09 1.60852088e-09] [ 6.43330459e-11 2.18868846e-09 1.60852088e-09] [ 2.18868846e-09 6.43330459e-11 1.60852088e-09] [-2.18868846e-09 -6.43330459e-11 1.60852088e-09] [-6.43330459e-11 2.18868846e-09 1.60852088e-09] [ 6.43330459e-11 -2.18868846e-09 1.60852088e-09] [-2.18868846e-09 6.43330459e-11 -1.60852088e-09] [ 2.18868846e-09 -6.43330459e-11 -1.60852088e-09] [ 6.43330459e-11 2.18868846e-09 -1.60852088e-09] [-6.43330459e-11 -2.18868846e-09 -1.60852088e-09]] stress = [ 6.50784443e-12 6.50784443e-12 -5.41067440e-11 -1.76190755e-27 2.08646271e-32 7.44927848e-49] energy per atom = -6.457055182038604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0