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 15:11:40 -313.826151 1.514527 BFGS: 1 15:11:40 -313.777062 2.522277 BFGS: 2 15:11:40 -314.131274 0.874309 BFGS: 3 15:11:40 -314.236161 0.796627 BFGS: 4 15:11:40 -314.287336 0.363391 BFGS: 5 15:11:40 -314.313735 0.289288 BFGS: 6 15:11:40 -314.328418 0.247177 BFGS: 7 15:11:41 -314.341840 0.234216 BFGS: 8 15:11:41 -314.361745 0.252983 BFGS: 9 15:11:41 -314.382483 0.314858 BFGS: 10 15:11:41 -314.405650 0.206772 BFGS: 11 15:11:41 -314.428024 0.221800 BFGS: 12 15:11:41 -314.450358 0.238160 BFGS: 13 15:11:41 -314.472257 0.213487 BFGS: 14 15:11:41 -314.491670 0.189795 BFGS: 15 15:11:41 -314.505584 0.131325 BFGS: 16 15:11:41 -314.510736 0.075329 BFGS: 17 15:11:41 -314.514736 0.076567 BFGS: 18 15:11:41 -314.521850 0.140419 BFGS: 19 15:11:41 -314.529094 0.168720 BFGS: 20 15:11:41 -314.535334 0.111613 BFGS: 21 15:11:41 -314.538747 0.052489 BFGS: 22 15:11:41 -314.540640 0.053924 BFGS: 23 15:11:42 -314.542228 0.059465 BFGS: 24 15:11:42 -314.543499 0.061895 BFGS: 25 15:11:42 -314.544045 0.034944 BFGS: 26 15:11:42 -314.544193 0.034581 BFGS: 27 15:11:42 -314.544408 0.037782 BFGS: 28 15:11:42 -314.544818 0.042974 BFGS: 29 15:11:42 -314.545366 0.032111 BFGS: 30 15:11:42 -314.545703 0.012788 BFGS: 31 15:11:42 -314.545819 0.012087 BFGS: 32 15:11:42 -314.545845 0.011328 BFGS: 33 15:11:42 -314.545901 0.010408 BFGS: 34 15:11:43 -314.545995 0.014997 BFGS: 35 15:11:43 -314.546180 0.024634 BFGS: 36 15:11:43 -314.546482 0.035659 BFGS: 37 15:11:43 -314.546849 0.037812 BFGS: 38 15:11:43 -314.547041 0.024242 BFGS: 39 15:11:43 -314.547013 0.006468 BFGS: 40 15:11:43 -314.546971 0.000540 BFGS: 41 15:11:43 -314.546967 0.000099 BFGS: 42 15:11:43 -314.546966 0.000022 BFGS: 43 15:11:43 -314.546967 0.000007 BFGS: 44 15:11:44 -314.546967 0.000000 BFGS: 45 15:11:44 -314.546967 0.000000 BFGS: 46 15:11:44 -314.546967 0.000000 BFGS: 47 15:11:45 -314.546967 0.000000 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