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 14:29:41 -396.574831 31.0148 BFGS: 1 14:29:41 -453.349658 67.8244 BFGS: 2 14:29:41 -453.774183 3.7460 BFGS: 3 14:29:41 -454.944749 5.1794 BFGS: 4 14:29:41 -458.114574 3.2031 BFGS: 5 14:29:41 -457.581724 26.8488 BFGS: 6 14:29:41 -458.760511 2.5080 BFGS: 7 14:29:41 -458.906443 1.5609 BFGS: 8 14:29:41 -459.064174 1.6920 BFGS: 9 14:29:41 -459.679272 12.2896 BFGS: 10 14:29:41 -459.817653 18.9335 BFGS: 11 14:29:41 -460.341966 8.9380 BFGS: 12 14:29:42 -460.746231 6.4655 BFGS: 13 14:29:42 -458.367310 39.2274 BFGS: 14 14:29:42 -460.934047 4.4929 BFGS: 15 14:29:42 -461.013171 3.4189 BFGS: 16 14:29:42 -461.077087 1.5531 BFGS: 17 14:29:42 -461.094808 0.5869 BFGS: 18 14:29:42 -461.100279 0.5608 BFGS: 19 14:29:42 -461.114484 0.5949 BFGS: 20 14:29:42 -461.128760 0.6903 BFGS: 21 14:29:42 -461.174512 0.8218 BFGS: 22 14:29:42 -461.265996 1.3019 BFGS: 23 14:29:42 -461.385567 1.3101 BFGS: 24 14:29:42 -461.514274 1.5508 BFGS: 25 14:29:42 -461.634557 1.4949 BFGS: 26 14:29:42 -461.748250 1.7057 BFGS: 27 14:29:42 -461.852461 1.6916 BFGS: 28 14:29:43 -461.952085 1.8170 BFGS: 29 14:29:43 -462.043898 1.9247 BFGS: 30 14:29:43 -462.128683 1.7669 BFGS: 31 14:29:43 -462.206585 1.7610 BFGS: 32 14:29:43 -462.276850 1.4958 BFGS: 33 14:29:43 -462.338341 1.3312 BFGS: 34 14:29:43 -462.389350 0.7376 BFGS: 35 14:29:43 -462.411412 0.7018 BFGS: 36 14:29:43 -462.421050 0.3604 BFGS: 37 14:29:43 -462.438914 0.5104 BFGS: 38 14:29:43 -462.448417 0.5075 BFGS: 39 14:29:43 -462.462049 0.4964 BFGS: 40 14:29:43 -462.487440 0.5713 BFGS: 41 14:29:43 -462.519332 0.5202 BFGS: 42 14:29:43 -462.557602 0.4491 BFGS: 43 14:29:44 -462.599020 0.3347 BFGS: 44 14:29:44 -462.638727 0.3377 BFGS: 45 14:29:44 -462.672016 0.5009 BFGS: 46 14:29:44 -462.700929 0.4653 BFGS: 47 14:29:44 -462.731746 0.1453 BFGS: 48 14:29:44 -462.765678 0.7718 BFGS: 49 14:29:44 -462.795408 0.9844 BFGS: 50 14:29:44 -462.819162 0.8683 BFGS: 51 14:29:44 -462.834948 0.4691 BFGS: 52 14:29:44 -462.840483 0.1064 BFGS: 53 14:29:44 -462.840561 0.1492 BFGS: 54 14:29:44 -462.839287 0.1517 BFGS: 55 14:29:44 -462.838548 0.0756 BFGS: 56 14:29:44 -462.838532 0.0113 BFGS: 57 14:29:44 -462.838736 0.0014 BFGS: 58 14:29:44 -462.838821 0.0006 BFGS: 59 14:29:45 -462.838838 0.0010 BFGS: 60 14:29:45 -462.838842 0.0007 BFGS: 61 14:29:45 -462.838842 0.0003 BFGS: 62 14:29:45 -462.838842 0.0000 BFGS: 63 14:29:45 -462.838842 0.0000 BFGS: 64 14:29:45 -462.838842 0.0000 BFGS: 65 14:29:45 -462.838842 0.0000 BFGS: 66 14:29:45 -462.838842 0.0000 BFGS: 67 14:29:45 -462.838842 0.0000 Minimization converged after 67 steps. Maximum force component: 1.5672514688543421e-09 eV/Angstrom Maximum stress component: 2.9829927410490103e-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 1.79638820e-32 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 1.45834023e-32] [7.50000000e-01 9.21965624e-01 4.97531902e-34] [2.50000000e-01 4.21965624e-01 5.00000000e-01] [7.50000000e-01 7.80343759e-02 5.00000000e-01] [1.42766212e-32 2.50000000e-01 5.78034376e-01] [1.43295048e-33 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 3.03691248e-33 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 0.00000000e+00] [2.50000000e-01 1.78799339e-01 5.00000000e-01] [7.50000000e-01 3.21200661e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 8.21200661e-01] [0.00000000e+00 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([10.174943487756643, 10.174943487756643, 10.174943487756643]) forces = [[-5.97850130e-10 5.35107675e-30 -1.33776919e-29] [ 5.97850130e-10 0.00000000e+00 -2.67553838e-30] [ 5.97850130e-10 -4.01330757e-30 -1.27088073e-29] [-5.97850130e-10 1.33776919e-30 -3.42803355e-30] [ 1.60532303e-29 -5.97850130e-10 5.35107675e-30] [ 5.35107675e-30 5.97850130e-10 -1.07021535e-29] [-5.35107675e-30 5.97850130e-10 -3.34442297e-30] [ 5.35107675e-30 -5.97850130e-10 1.33776919e-30] [ 5.35107675e-30 1.60532303e-29 -5.97850130e-10] [-1.07230562e-29 5.35107675e-30 5.97850130e-10] [-3.67886527e-30 5.35107675e-30 5.97850130e-10] [ 1.33776919e-30 -5.35107675e-30 -5.97850130e-10] [ 1.15468398e-10 -2.00665378e-30 -2.67553838e-30] [-1.15468398e-10 -3.34442297e-30 -2.00665378e-30] [-1.15468398e-10 2.00665378e-30 -5.35107675e-30] [ 1.15468398e-10 2.00665378e-30 -3.84608642e-30] [-1.07021535e-29 1.15468398e-10 0.00000000e+00] [ 0.00000000e+00 -1.15468398e-10 0.00000000e+00] [ 1.07021535e-29 -1.15468398e-10 -1.33776919e-30] [-5.35107675e-30 1.15468398e-10 -5.35107675e-30] [ 1.33776919e-30 -1.07021535e-29 1.15468398e-10] [-5.35107675e-30 0.00000000e+00 -1.15468398e-10] [-1.33776919e-30 1.07021535e-29 -1.15468398e-10] [ 0.00000000e+00 -5.35107675e-30 1.15468398e-10] [ 2.70200181e-10 5.51276963e-10 -3.02748287e-10] [-2.70200181e-10 -5.51276963e-10 -3.02748287e-10] [-2.70200181e-10 5.51276963e-10 3.02748287e-10] [ 2.70200181e-10 -5.51276963e-10 3.02748287e-10] [-3.02748287e-10 2.70200181e-10 5.51276963e-10] [-3.02748287e-10 -2.70200181e-10 -5.51276963e-10] [ 3.02748287e-10 -2.70200181e-10 5.51276963e-10] [ 3.02748287e-10 2.70200181e-10 -5.51276963e-10] [ 5.51276963e-10 -3.02748287e-10 2.70200181e-10] [-5.51276963e-10 -3.02748287e-10 -2.70200181e-10] [ 5.51276963e-10 3.02748287e-10 -2.70200181e-10] [-5.51276963e-10 3.02748287e-10 2.70200181e-10] [ 2.70200181e-10 5.51276963e-10 -3.02748287e-10] [-2.70200181e-10 -5.51276963e-10 -3.02748287e-10] [-2.70200181e-10 5.51276963e-10 3.02748287e-10] [ 2.70200181e-10 -5.51276963e-10 3.02748287e-10] [-3.02748287e-10 2.70200181e-10 5.51276963e-10] [-3.02748287e-10 -2.70200181e-10 -5.51276963e-10] [ 3.02748287e-10 -2.70200181e-10 5.51276963e-10] [ 3.02748287e-10 2.70200181e-10 -5.51276963e-10] [ 5.51276963e-10 -3.02748287e-10 2.70200181e-10] [-5.51276963e-10 -3.02748287e-10 -2.70200181e-10] [ 5.51276963e-10 3.02748287e-10 -2.70200181e-10] [-5.51276963e-10 3.02748287e-10 2.70200181e-10] [ 1.07299545e-09 -6.33075331e-10 -1.56725147e-09] [-1.07299545e-09 6.33075331e-10 -1.56725147e-09] [-1.07299545e-09 -6.33075331e-10 1.56725147e-09] [ 1.07299545e-09 6.33075331e-10 1.56725147e-09] [-1.56725147e-09 1.07299545e-09 -6.33075331e-10] [-1.56725147e-09 -1.07299545e-09 6.33075331e-10] [ 1.56725147e-09 -1.07299545e-09 -6.33075331e-10] [ 1.56725147e-09 1.07299545e-09 6.33075331e-10] [-6.33075331e-10 -1.56725147e-09 1.07299545e-09] [ 6.33075331e-10 -1.56725147e-09 -1.07299545e-09] [-6.33075331e-10 1.56725147e-09 -1.07299545e-09] [ 6.33075331e-10 1.56725147e-09 1.07299545e-09] [ 1.07299545e-09 -6.33075331e-10 -1.56725147e-09] [-1.07299545e-09 6.33075331e-10 -1.56725147e-09] [-1.07299545e-09 -6.33075331e-10 1.56725147e-09] [ 1.07299545e-09 6.33075331e-10 1.56725147e-09] [-1.56725147e-09 1.07299545e-09 -6.33075331e-10] [-1.56725147e-09 -1.07299545e-09 6.33075331e-10] [ 1.56725147e-09 -1.07299545e-09 -6.33075331e-10] [ 1.56725147e-09 1.07299545e-09 6.33075331e-10] [-6.33075331e-10 -1.56725147e-09 1.07299545e-09] [ 6.33075331e-10 -1.56725147e-09 -1.07299545e-09] [-6.33075331e-10 1.56725147e-09 -1.07299545e-09] [ 6.33075331e-10 1.56725147e-09 1.07299545e-09]] stress = [2.98299274e-12 2.98299274e-12 2.98299274e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.3323041483143365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0