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 18:55:24 -313.826151 1.5145 BFGS: 1 18:55:24 -313.777062 2.5223 BFGS: 2 18:55:24 -314.131274 0.8743 BFGS: 3 18:55:24 -314.236161 0.7966 BFGS: 4 18:55:24 -314.287336 0.3634 BFGS: 5 18:55:24 -314.313735 0.2893 BFGS: 6 18:55:24 -314.328418 0.2472 BFGS: 7 18:55:24 -314.341840 0.2342 BFGS: 8 18:55:24 -314.361745 0.2530 BFGS: 9 18:55:24 -314.382483 0.3149 BFGS: 10 18:55:24 -314.405650 0.2068 BFGS: 11 18:55:24 -314.428024 0.2218 BFGS: 12 18:55:24 -314.450358 0.2382 BFGS: 13 18:55:24 -314.472257 0.2135 BFGS: 14 18:55:24 -314.491670 0.1898 BFGS: 15 18:55:25 -314.505584 0.1313 BFGS: 16 18:55:25 -314.510736 0.0753 BFGS: 17 18:55:25 -314.514736 0.0766 BFGS: 18 18:55:25 -314.521850 0.1404 BFGS: 19 18:55:25 -314.529094 0.1687 BFGS: 20 18:55:25 -314.535334 0.1116 BFGS: 21 18:55:25 -314.538747 0.0525 BFGS: 22 18:55:25 -314.540640 0.0539 BFGS: 23 18:55:25 -314.542228 0.0595 BFGS: 24 18:55:25 -314.543499 0.0619 BFGS: 25 18:55:25 -314.544045 0.0349 BFGS: 26 18:55:25 -314.544193 0.0346 BFGS: 27 18:55:25 -314.544408 0.0378 BFGS: 28 18:55:25 -314.544818 0.0430 BFGS: 29 18:55:25 -314.545366 0.0321 BFGS: 30 18:55:25 -314.545703 0.0128 BFGS: 31 18:55:25 -314.545819 0.0121 BFGS: 32 18:55:25 -314.545845 0.0113 BFGS: 33 18:55:25 -314.545901 0.0104 BFGS: 34 18:55:25 -314.545995 0.0150 BFGS: 35 18:55:25 -314.546180 0.0246 BFGS: 36 18:55:25 -314.546482 0.0357 BFGS: 37 18:55:25 -314.546849 0.0378 BFGS: 38 18:55:26 -314.547041 0.0242 BFGS: 39 18:55:26 -314.547013 0.0065 BFGS: 40 18:55:26 -314.546971 0.0005 BFGS: 41 18:55:26 -314.546967 0.0001 BFGS: 42 18:55:26 -314.546966 0.0000 BFGS: 43 18:55:26 -314.546967 0.0000 BFGS: 44 18:55:26 -314.546967 0.0000 BFGS: 45 18:55:26 -314.546967 0.0000 BFGS: 46 18:55:26 -314.546967 0.0000 BFGS: 47 18:55:26 -314.546967 0.0000 Minimization converged after 47 steps. Maximum force component: 2.1917798114248768e-09 eV/Angstrom Maximum stress component: 5.397115454940151e-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 2.34078966e-33 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 1.53383910e-32] [1.33297725e-01 6.33297725e-01 9.22591873e-33] [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([[9.014466493873655, 2.0178642676449717e-36, -7.488473769091806e-39], [-2.2004117173841395e-36, 9.014466493873654, -4.0868853009056687e-19], [2.5449374565391785e-36, -3.755012352502843e-19, 7.995205576567116]]) forces = [[ 2.91438797e-10 6.51637424e-47 1.57677628e-30] [-2.91438797e-10 -6.51637424e-47 -1.57677628e-30] [-3.77780386e-30 2.91438797e-10 -1.32129498e-29] [ 8.88895025e-31 -2.91438797e-10 1.32129498e-29] [-2.91438797e-10 -6.51822560e-47 -1.18258221e-30] [ 2.91438797e-10 6.52007697e-47 7.88388139e-31] [ 1.33334254e-30 -2.91438797e-10 1.24245617e-29] [-2.66668507e-30 2.91438797e-10 -1.32129498e-29] [-1.94616118e-10 -1.94616118e-10 8.03491550e-30] [ 1.94616118e-10 1.94616118e-10 -8.82330364e-30] [ 1.94616118e-10 -1.94616118e-10 8.82330364e-30] [-1.94616118e-10 1.94616118e-10 -9.21749771e-30] [ 1.94616118e-10 1.94616118e-10 -8.03491550e-30] [-1.94616118e-10 -1.94616118e-10 9.21749771e-30] [-1.94616118e-10 1.94616118e-10 -1.00058858e-29] [ 1.94616118e-10 -1.94616118e-10 9.41459474e-30] [ 6.30362118e-10 -6.92581235e-10 -3.78080824e-10] [-6.30362118e-10 6.92581235e-10 -3.78080824e-10] [ 6.92581235e-10 6.30362118e-10 -3.78080824e-10] [-6.92581235e-10 -6.30362118e-10 -3.78080824e-10] [-6.30362118e-10 -6.92581235e-10 3.78080824e-10] [ 6.30362118e-10 6.92581235e-10 3.78080824e-10] [-6.92581235e-10 6.30362118e-10 3.78080824e-10] [ 6.92581235e-10 -6.30362118e-10 3.78080824e-10] [-6.30362118e-10 6.92581235e-10 3.78080824e-10] [ 6.30362118e-10 -6.92581235e-10 3.78080824e-10] [-6.92581235e-10 -6.30362118e-10 3.78080824e-10] [ 6.92581235e-10 6.30362118e-10 3.78080824e-10] [ 6.30362118e-10 6.92581235e-10 -3.78080824e-10] [-6.30362118e-10 -6.92581235e-10 -3.78080824e-10] [ 6.92581235e-10 -6.30362118e-10 -3.78080824e-10] [-6.92581235e-10 6.30362118e-10 -3.78080824e-10] [-2.19177981e-09 -6.48417590e-11 -1.61078969e-09] [ 2.19177981e-09 6.48417590e-11 -1.61078969e-09] [ 6.48417590e-11 -2.19177981e-09 -1.61078969e-09] [-6.48417590e-11 2.19177981e-09 -1.61078969e-09] [ 2.19177981e-09 -6.48417590e-11 1.61078969e-09] [-2.19177981e-09 6.48417590e-11 1.61078969e-09] [-6.48417590e-11 -2.19177981e-09 1.61078969e-09] [ 6.48417590e-11 2.19177981e-09 1.61078969e-09] [ 2.19177981e-09 6.48417590e-11 1.61078969e-09] [-2.19177981e-09 -6.48417590e-11 1.61078969e-09] [-6.48417590e-11 2.19177981e-09 1.61078969e-09] [ 6.48417590e-11 -2.19177981e-09 1.61078969e-09] [-2.19177981e-09 6.48417590e-11 -1.61078969e-09] [ 2.19177981e-09 -6.48417590e-11 -1.61078969e-09] [ 6.48417590e-11 2.19177981e-09 -1.61078969e-09] [-6.48417590e-11 -2.19177981e-09 -1.61078969e-09]] stress = [ 6.73039965e-12 6.73039965e-12 -5.39711545e-11 -1.71080076e-26 2.18907563e-32 7.01628674e-48] energy per atom = -6.457055182038801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0