element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['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: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 16:19:24 -396.574831 31.014837 BFGS: 1 16:19:24 -453.349658 67.824402 BFGS: 2 16:19:24 -453.774183 3.746009 BFGS: 3 16:19:24 -454.944749 5.179427 BFGS: 4 16:19:24 -458.114574 3.203061 BFGS: 5 16:19:24 -457.581724 26.848789 BFGS: 6 16:19:24 -458.760511 2.507960 BFGS: 7 16:19:24 -458.906443 1.560876 BFGS: 8 16:19:24 -459.064174 1.691976 BFGS: 9 16:19:24 -459.679272 12.289561 BFGS: 10 16:19:24 -459.817653 18.933469 BFGS: 11 16:19:24 -460.341966 8.938049 BFGS: 12 16:19:24 -460.746231 6.465489 BFGS: 13 16:19:24 -458.367310 39.227426 BFGS: 14 16:19:25 -460.934047 4.492914 BFGS: 15 16:19:25 -461.013171 3.418876 BFGS: 16 16:19:25 -461.077087 1.553091 BFGS: 17 16:19:25 -461.094808 0.586905 BFGS: 18 16:19:25 -461.100279 0.560811 BFGS: 19 16:19:25 -461.114484 0.594941 BFGS: 20 16:19:25 -461.128760 0.690277 BFGS: 21 16:19:25 -461.174512 0.821800 BFGS: 22 16:19:25 -461.265996 1.301944 BFGS: 23 16:19:25 -461.385567 1.310142 BFGS: 24 16:19:25 -461.514274 1.550764 BFGS: 25 16:19:25 -461.634557 1.494896 BFGS: 26 16:19:25 -461.748250 1.705713 BFGS: 27 16:19:25 -461.852461 1.691587 BFGS: 28 16:19:25 -461.952085 1.817021 BFGS: 29 16:19:25 -462.043898 1.924724 BFGS: 30 16:19:25 -462.128683 1.766942 BFGS: 31 16:19:25 -462.206585 1.760996 BFGS: 32 16:19:26 -462.276850 1.495762 BFGS: 33 16:19:26 -462.338341 1.331194 BFGS: 34 16:19:26 -462.389350 0.737588 BFGS: 35 16:19:26 -462.411412 0.701760 BFGS: 36 16:19:26 -462.421050 0.360392 BFGS: 37 16:19:26 -462.438914 0.510380 BFGS: 38 16:19:26 -462.448417 0.507451 BFGS: 39 16:19:26 -462.462049 0.496443 BFGS: 40 16:19:26 -462.487440 0.571277 BFGS: 41 16:19:26 -462.519332 0.520178 BFGS: 42 16:19:26 -462.557602 0.449107 BFGS: 43 16:19:26 -462.599020 0.334739 BFGS: 44 16:19:26 -462.638727 0.337698 BFGS: 45 16:19:26 -462.672016 0.500870 BFGS: 46 16:19:26 -462.700929 0.465301 BFGS: 47 16:19:26 -462.731746 0.145287 BFGS: 48 16:19:27 -462.765678 0.771791 BFGS: 49 16:19:27 -462.795408 0.984445 BFGS: 50 16:19:27 -462.819162 0.868256 BFGS: 51 16:19:27 -462.834948 0.469096 BFGS: 52 16:19:27 -462.840483 0.106443 BFGS: 53 16:19:27 -462.840561 0.149188 BFGS: 54 16:19:27 -462.839287 0.151708 BFGS: 55 16:19:27 -462.838548 0.075636 BFGS: 56 16:19:27 -462.838532 0.011328 BFGS: 57 16:19:27 -462.838736 0.001391 BFGS: 58 16:19:27 -462.838821 0.000578 BFGS: 59 16:19:27 -462.838838 0.001003 BFGS: 60 16:19:27 -462.838842 0.000675 BFGS: 61 16:19:27 -462.838842 0.000275 BFGS: 62 16:19:27 -462.838842 0.000021 BFGS: 63 16:19:27 -462.838842 0.000006 BFGS: 64 16:19:27 -462.838842 0.000002 BFGS: 65 16:19:28 -462.838842 0.000000 BFGS: 66 16:19:28 -462.838842 0.000000 BFGS: 67 16:19:28 -462.838842 0.000000 Minimization converged after 67 steps. Maximum force component: 1.5686099225754972e-09 eV/Angstrom Maximum stress component: 3.099610839395756e-12 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', '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 = [[5.78034376e-01 0.00000000e+00 2.50000000e-01] [9.21965624e-01 0.00000000e+00 7.50000000e-01] [4.21965624e-01 5.00000000e-01 2.50000000e-01] [7.80343759e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.78034376e-01 8.63100029e-33] [7.50000000e-01 9.21965624e-01 0.00000000e+00] [2.50000000e-01 4.21965624e-01 5.00000000e-01] [7.50000000e-01 7.80343759e-02 5.00000000e-01] [1.74618280e-16 2.50000000e-01 5.78034376e-01] [1.74618280e-16 7.50000000e-01 9.21965624e-01] [5.00000000e-01 2.50000000e-01 4.21965624e-01] [5.00000000e-01 7.50000000e-01 7.80343759e-02] [8.21200661e-01 0.00000000e+00 2.50000000e-01] [6.78799339e-01 0.00000000e+00 7.50000000e-01] [1.78799339e-01 5.00000000e-01 2.50000000e-01] [3.21200661e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.21200661e-01 0.00000000e+00] [7.50000000e-01 6.78799339e-01 1.01613064e-33] [2.50000000e-01 1.78799339e-01 5.00000000e-01] [7.50000000e-01 3.21200661e-01 5.00000000e-01] [1.74618280e-16 2.50000000e-01 8.21200661e-01] [1.74618280e-16 7.50000000e-01 6.78799339e-01] [5.00000000e-01 2.50000000e-01 1.78799339e-01] [5.00000000e-01 7.50000000e-01 3.21200661e-01] [5.00708226e-01 4.02485130e-01 6.04876502e-01] [9.99291774e-01 5.97514870e-01 1.04876502e-01] [4.99291774e-01 9.02485130e-01 8.95123498e-01] [7.08226370e-04 9.75148696e-02 3.95123498e-01] [6.04876502e-01 5.00708226e-01 4.02485130e-01] [1.04876502e-01 9.99291774e-01 5.97514870e-01] [8.95123498e-01 4.99291774e-01 9.02485130e-01] [3.95123498e-01 7.08226370e-04 9.75148696e-02] [4.02485130e-01 6.04876502e-01 5.00708226e-01] [5.97514870e-01 1.04876502e-01 9.99291774e-01] [9.02485130e-01 8.95123498e-01 4.99291774e-01] [9.75148696e-02 3.95123498e-01 7.08226370e-04] [7.08226370e-04 9.02485130e-01 1.04876502e-01] [4.99291774e-01 9.75148696e-02 6.04876502e-01] [9.99291774e-01 4.02485130e-01 3.95123498e-01] [5.00708226e-01 5.97514870e-01 8.95123498e-01] [1.04876502e-01 7.08226370e-04 9.02485130e-01] [6.04876502e-01 4.99291774e-01 9.75148696e-02] [3.95123498e-01 9.99291774e-01 4.02485130e-01] [8.95123498e-01 5.00708226e-01 5.97514870e-01] [9.02485130e-01 1.04876502e-01 7.08226370e-04] [9.75148696e-02 6.04876502e-01 4.99291774e-01] [4.02485130e-01 3.95123498e-01 9.99291774e-01] [5.97514870e-01 8.95123498e-01 5.00708226e-01] [8.60540861e-01 9.83779356e-01 9.76855406e-02] [6.39459139e-01 1.62206442e-02 5.97685541e-01] [1.39459139e-01 4.83779356e-01 4.02314459e-01] [3.60540861e-01 5.16220644e-01 9.02314459e-01] [9.76855406e-02 8.60540861e-01 9.83779356e-01] [5.97685541e-01 6.39459139e-01 1.62206442e-02] [4.02314459e-01 1.39459139e-01 4.83779356e-01] [9.02314459e-01 3.60540861e-01 5.16220644e-01] [9.83779356e-01 9.76855406e-02 8.60540861e-01] [1.62206442e-02 5.97685541e-01 6.39459139e-01] [4.83779356e-01 4.02314459e-01 1.39459139e-01] [5.16220644e-01 9.02314459e-01 3.60540861e-01] [3.60540861e-01 4.83779356e-01 5.97685541e-01] [1.39459139e-01 5.16220644e-01 9.76855406e-02] [6.39459139e-01 9.83779356e-01 9.02314459e-01] [8.60540861e-01 1.62206442e-02 4.02314459e-01] [5.97685541e-01 3.60540861e-01 4.83779356e-01] [9.76855406e-02 1.39459139e-01 5.16220644e-01] [9.02314459e-01 6.39459139e-01 9.83779356e-01] [4.02314459e-01 8.60540861e-01 1.62206442e-02] [4.83779356e-01 5.97685541e-01 3.60540861e-01] [5.16220644e-01 9.76855406e-02 1.39459139e-01] [9.83779356e-01 9.02314459e-01 6.39459139e-01] [1.62206442e-02 4.02314459e-01 8.60540861e-01]] cellpar = Cell([10.174943487757217, 10.174943487757217, 10.174943487757217]) forces = [[-6.02119068e-10 5.35107675e-30 5.35107675e-30] [ 6.02119068e-10 5.35107675e-30 -8.02661513e-30] [ 6.02119068e-10 1.10365958e-29 2.14043070e-29] [-6.02119068e-10 -5.35107675e-30 -1.60532303e-29] [-2.14043070e-29 -6.02119068e-10 3.21064605e-29] [ 2.14043070e-29 6.02119068e-10 2.67553838e-29] [ 0.00000000e+00 6.02119068e-10 1.07021535e-29] [ 5.35107675e-30 -6.02119068e-10 -1.07021535e-29] [ 1.07021535e-29 5.35107675e-30 -6.02119068e-10] [ 5.35107675e-30 -3.34442297e-30 6.02119068e-10] [ 0.00000000e+00 2.40798454e-29 6.02119068e-10] [-5.35107675e-30 -1.60532303e-29 -6.02119068e-10] [ 1.18344511e-10 -1.07021535e-29 -3.21064605e-29] [-1.18344511e-10 -1.07021535e-29 -2.14043070e-29] [-1.18344511e-10 2.67553838e-30 -2.67553838e-29] [ 1.18344511e-10 2.67553838e-30 -1.07021535e-29] [-3.21064605e-29 1.18344511e-10 0.00000000e+00] [ 6.42129210e-29 -1.18344511e-10 2.67553838e-30] [-2.67553838e-29 -1.18344511e-10 -1.07021535e-29] [ 3.21064605e-29 1.18344511e-10 -8.02661513e-30] [-1.20399227e-29 -3.47819989e-29 1.18344511e-10] [-9.36438432e-30 2.14043070e-29 -1.18344511e-10] [ 0.00000000e+00 -2.67553838e-29 -1.18344511e-10] [ 4.01330757e-30 -1.08693747e-29 1.18344511e-10] [ 2.70378689e-10 5.51687423e-10 -3.03450440e-10] [-2.70378689e-10 -5.51687423e-10 -3.03450440e-10] [-2.70378689e-10 5.51687423e-10 3.03450440e-10] [ 2.70378689e-10 -5.51687423e-10 3.03450440e-10] [-3.03450440e-10 2.70378689e-10 5.51687423e-10] [-3.03450440e-10 -2.70378689e-10 -5.51687423e-10] [ 3.03450440e-10 -2.70378689e-10 5.51687423e-10] [ 3.03450440e-10 2.70378689e-10 -5.51687423e-10] [ 5.51687423e-10 -3.03450440e-10 2.70378689e-10] [-5.51687423e-10 -3.03450440e-10 -2.70378689e-10] [ 5.51687423e-10 3.03450440e-10 -2.70378689e-10] [-5.51687423e-10 3.03450440e-10 2.70378689e-10] [ 2.70378689e-10 5.51687423e-10 -3.03450440e-10] [-2.70378689e-10 -5.51687423e-10 -3.03450440e-10] [-2.70378689e-10 5.51687423e-10 3.03450440e-10] [ 2.70378689e-10 -5.51687423e-10 3.03450440e-10] [-3.03450440e-10 2.70378689e-10 5.51687423e-10] [-3.03450440e-10 -2.70378689e-10 -5.51687423e-10] [ 3.03450440e-10 -2.70378689e-10 5.51687423e-10] [ 3.03450440e-10 2.70378689e-10 -5.51687423e-10] [ 5.51687423e-10 -3.03450440e-10 2.70378689e-10] [-5.51687423e-10 -3.03450440e-10 -2.70378689e-10] [ 5.51687423e-10 3.03450440e-10 -2.70378689e-10] [-5.51687423e-10 3.03450440e-10 2.70378689e-10] [ 1.06868763e-09 -6.34731901e-10 -1.56860992e-09] [-1.06868763e-09 6.34731901e-10 -1.56860992e-09] [-1.06868763e-09 -6.34731901e-10 1.56860992e-09] [ 1.06868763e-09 6.34731901e-10 1.56860992e-09] [-1.56860992e-09 1.06868763e-09 -6.34731901e-10] [-1.56860992e-09 -1.06868763e-09 6.34731901e-10] [ 1.56860992e-09 -1.06868763e-09 -6.34731901e-10] [ 1.56860992e-09 1.06868763e-09 6.34731901e-10] [-6.34731901e-10 -1.56860992e-09 1.06868763e-09] [ 6.34731901e-10 -1.56860992e-09 -1.06868763e-09] [-6.34731901e-10 1.56860992e-09 -1.06868763e-09] [ 6.34731901e-10 1.56860992e-09 1.06868763e-09] [ 1.06868763e-09 -6.34731901e-10 -1.56860992e-09] [-1.06868763e-09 6.34731901e-10 -1.56860992e-09] [-1.06868763e-09 -6.34731901e-10 1.56860992e-09] [ 1.06868763e-09 6.34731901e-10 1.56860992e-09] [-1.56860992e-09 1.06868763e-09 -6.34731901e-10] [-1.56860992e-09 -1.06868763e-09 6.34731901e-10] [ 1.56860992e-09 -1.06868763e-09 -6.34731901e-10] [ 1.56860992e-09 1.06868763e-09 6.34731901e-10] [-6.34731901e-10 -1.56860992e-09 1.06868763e-09] [ 6.34731901e-10 -1.56860992e-09 -1.06868763e-09] [-6.34731901e-10 1.56860992e-09 -1.06868763e-09] [ 6.34731901e-10 1.56860992e-09 1.06868763e-09]] stress = [3.09961084e-12 3.09961084e-12 3.09961084e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.332304148314236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0