element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 16:12:10 -156.627473 3.881656 BFGS: 1 16:12:10 -149.311728 272.509598 BFGS: 2 16:12:11 -138.145485 112.071999 BFGS: 3 16:12:11 -151.012595 203.366306 BFGS: 4 16:12:12 -156.405711 46.630799 BFGS: 5 16:12:12 -156.679707 8.230116 BFGS: 6 16:12:12 -156.805099 2.863132 BFGS: 7 16:12:13 -156.985494 1.214960 BFGS: 8 16:12:13 -157.006342 0.831125 BFGS: 9 16:12:15 -157.019546 1.534657 BFGS: 10 16:12:15 -157.024204 3.329247 BFGS: 11 16:12:16 -157.025795 3.287746 BFGS: 12 16:12:16 -157.030366 2.518207 BFGS: 13 16:12:16 -157.036574 1.430711 BFGS: 14 16:12:16 -157.045876 1.407699 BFGS: 15 16:12:16 -157.058514 1.430501 BFGS: 16 16:12:16 -157.070838 1.494872 BFGS: 17 16:12:16 -157.082839 1.587601 BFGS: 18 16:12:16 -157.094482 1.699042 BFGS: 19 16:12:16 -157.105762 1.822551 BFGS: 20 16:12:16 -157.116664 1.953119 BFGS: 21 16:12:16 -157.127163 2.086477 BFGS: 22 16:12:16 -157.137220 2.218613 BFGS: 23 16:12:16 -157.146799 2.365141 BFGS: 24 16:12:16 -157.155869 2.853617 BFGS: 25 16:12:16 -157.164414 3.317975 BFGS: 26 16:12:16 -157.172437 3.745000 BFGS: 27 16:12:16 -157.179960 4.121672 BFGS: 28 16:12:16 -157.187029 4.434476 BFGS: 29 16:12:17 -157.193722 4.668303 BFGS: 30 16:12:17 -157.200158 4.804654 BFGS: 31 16:12:17 -157.206526 4.818414 BFGS: 32 16:12:17 -157.213135 4.670838 BFGS: 33 16:12:17 -157.220534 4.289596 BFGS: 34 16:12:17 -157.228897 3.630239 BFGS: 35 16:12:17 -157.236535 3.093097 BFGS: 36 16:12:17 -157.245360 2.495565 BFGS: 37 16:12:17 -157.251159 2.045904 BFGS: 38 16:12:17 -157.254286 1.678996 BFGS: 39 16:12:17 -157.255440 1.507728 BFGS: 40 16:12:17 -157.256503 1.453927 BFGS: 41 16:12:17 -157.258143 1.568795 BFGS: 42 16:12:17 -157.260197 1.964385 BFGS: 43 16:12:17 -157.262550 2.513173 BFGS: 44 16:12:17 -157.265973 2.945822 BFGS: 45 16:12:17 -157.270387 2.905455 BFGS: 46 16:12:17 -157.275651 2.488748 BFGS: 47 16:12:18 -157.280628 1.879810 BFGS: 48 16:12:18 -157.285068 1.111393 BFGS: 49 16:12:18 -157.287866 0.368147 BFGS: 50 16:12:18 -157.288477 0.233907 BFGS: 51 16:12:18 -157.288750 0.200583 BFGS: 52 16:12:18 -157.288796 0.210967 BFGS: 53 16:12:18 -157.288848 0.226354 BFGS: 54 16:12:18 -157.288881 0.237088 BFGS: 55 16:12:18 -157.288906 0.247560 BFGS: 56 16:12:18 -157.288902 0.251782 BFGS: 57 16:12:18 -157.288880 0.252002 BFGS: 58 16:12:18 -157.288859 0.250880 BFGS: 59 16:12:18 -157.288843 0.250312 BFGS: 60 16:12:18 -157.288835 0.250417 BFGS: 61 16:12:19 -157.288829 0.251002 BFGS: 62 16:12:19 -157.288829 0.251264 BFGS: 63 16:12:19 -157.288828 0.252317 BFGS: 64 16:12:19 -157.288828 0.252978 BFGS: 65 16:12:19 -157.288830 0.254706 BFGS: 66 16:12:19 -157.288832 0.256995 BFGS: 67 16:12:19 -157.288837 0.260731 BFGS: 68 16:12:19 -157.288846 0.266061 BFGS: 69 16:12:19 -157.288860 0.273281 BFGS: 70 16:12:19 -157.288884 0.280955 BFGS: 71 16:12:19 -157.288922 0.282987 BFGS: 72 16:12:19 -157.288971 0.262068 BFGS: 73 16:12:19 -157.289004 0.190933 BFGS: 74 16:12:20 -157.288979 0.079547 BFGS: 75 16:12:20 -157.288931 0.008991 BFGS: 76 16:12:20 -157.288921 0.003431 BFGS: 77 16:12:20 -157.288924 0.000699 BFGS: 78 16:12:20 -157.288925 0.000009 BFGS: 79 16:12:20 -157.288925 0.000007 BFGS: 80 16:12:20 -157.288925 0.000004 BFGS: 81 16:12:20 -157.288925 0.000000 BFGS: 82 16:12:20 -157.288925 0.000000 BFGS: 83 16:12:20 -157.288925 0.000000 BFGS: 84 16:12:20 -157.288925 0.000000 Minimization converged after 84 steps. Maximum force component: 1.963899145879798e-09 eV/Angstrom Maximum stress component: 6.77226553711443e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.13604009e-32 2.50000000e-01 9.14084027e-01] [5.00000000e-01 7.50000000e-01 4.14084027e-01] [4.07112115e-17 7.50000000e-01 5.85915973e-01] [5.00000000e-01 2.50000000e-01 8.59159729e-02] [2.50000000e-01 3.57616184e-01 8.39188382e-17] [2.50000000e-01 6.42383816e-01 5.00000000e-01] [7.50000000e-01 8.57616184e-01 5.00000000e-01] [7.50000000e-01 1.42383816e-01 6.22056643e-17] [3.69206531e-01 7.60863990e-01 9.86232200e-02] [1.30793469e-01 2.39136010e-01 5.98623220e-01] [6.30793469e-01 2.60863990e-01 4.01376780e-01] [8.69206531e-01 7.39136010e-01 9.01376780e-01] [8.69206531e-01 2.60863990e-01 5.98623220e-01] [6.30793469e-01 7.39136010e-01 9.86232200e-02] [1.30793469e-01 7.60863990e-01 9.01376780e-01] [3.69206531e-01 2.39136010e-01 4.01376780e-01] [6.91875734e-01 0.00000000e+00 2.50000000e-01] [8.08124266e-01 0.00000000e+00 7.50000000e-01] [3.08124266e-01 5.00000000e-01 2.50000000e-01] [1.91875734e-01 5.00000000e-01 7.50000000e-01] [4.36215657e-01 0.00000000e+00 2.50000000e-01] [6.37843427e-02 0.00000000e+00 7.50000000e-01] [5.63784343e-01 5.00000000e-01 2.50000000e-01] [9.36215657e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.360412244692863, 5.796643896796483e-32, 5.7841508228715505e-15], [0.0, 4.197874387166847, -3.992200215464581e-18], [0.0, -5.1291655822045706e-18, 4.898786105848011]]) forces = [[-3.87751319e-28 -7.82352250e-29 7.47212441e-11] [ 4.84689148e-28 -7.57515708e-29 7.47212441e-11] [ 3.87751319e-28 7.49236860e-29 -7.47212441e-11] [ 4.84689148e-28 7.24400318e-29 -7.47212441e-11] [ 0.00000000e+00 6.30188555e-10 -5.99312569e-28] [ 0.00000000e+00 -6.30188555e-10 5.99312569e-28] [ 0.00000000e+00 6.30188555e-10 -5.99312569e-28] [ 0.00000000e+00 -6.30188555e-10 5.99312569e-28] [-4.83477496e-10 -4.19475340e-10 -3.33652959e-10] [ 4.83477496e-10 4.19475340e-10 -3.33652959e-10] [ 4.83477496e-10 -4.19475340e-10 3.33652959e-10] [-4.83477496e-10 4.19475340e-10 3.33652959e-10] [-4.83477496e-10 -4.19475340e-10 -3.33652959e-10] [ 4.83477496e-10 4.19475340e-10 -3.33652959e-10] [ 4.83477496e-10 -4.19475340e-10 3.33652959e-10] [-4.83477496e-10 4.19475340e-10 3.33652959e-10] [-6.55458017e-10 -2.47353825e-42 -2.46820721e-25] [ 6.55458017e-10 2.47353825e-42 2.46820721e-25] [ 6.55458017e-10 2.47353825e-42 2.46820721e-25] [-6.55458017e-10 -2.47353825e-42 -2.46820721e-25] [ 1.96389915e-09 7.41127505e-42 7.39530208e-25] [-1.96389915e-09 -7.41127505e-42 -7.39530208e-25] [-1.96389915e-09 -7.41127505e-42 -7.39530208e-25] [ 1.96389915e-09 7.41127505e-42 7.39530208e-25]] stress = [ 6.77226554e-11 6.52112625e-11 9.65273803e-12 -1.44798090e-26 0.00000000e+00 0.00000000e+00] energy per atom = -6.457692120112349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0