element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', '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: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] 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. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 16:01:44 -156.302514 19.935157 BFGS: 1 16:01:44 -157.487356 3.937564 BFGS: 2 16:01:44 -157.873554 3.648839 BFGS: 3 16:01:44 -158.103031 8.904165 BFGS: 4 16:01:44 -158.327808 2.440312 BFGS: 5 16:01:44 -158.444429 1.287130 BFGS: 6 16:01:44 -158.494062 1.337754 BFGS: 7 16:01:45 -158.509337 0.426041 BFGS: 8 16:01:45 -158.526908 0.391490 BFGS: 9 16:01:45 -158.568985 0.603196 BFGS: 10 16:01:45 -158.598025 0.642510 BFGS: 11 16:01:45 -158.627917 0.524029 BFGS: 12 16:01:45 -158.658111 0.313861 BFGS: 13 16:01:45 -158.687549 0.269831 BFGS: 14 16:01:45 -158.712414 0.172148 BFGS: 15 16:01:45 -158.723067 0.120323 BFGS: 16 16:01:45 -158.722671 0.114156 BFGS: 17 16:01:45 -158.722050 0.095027 BFGS: 18 16:01:45 -158.724707 0.091632 BFGS: 19 16:01:45 -158.722900 0.113426 BFGS: 20 16:01:45 -158.732032 0.109747 BFGS: 21 16:01:45 -158.737083 0.124877 BFGS: 22 16:01:45 -158.741749 0.139316 BFGS: 23 16:01:45 -158.745794 0.148983 BFGS: 24 16:01:45 -158.752561 0.154995 BFGS: 25 16:01:45 -158.759670 0.143759 BFGS: 26 16:01:45 -158.765897 0.127727 BFGS: 27 16:01:46 -158.767483 0.093982 BFGS: 28 16:01:46 -158.765050 0.061072 BFGS: 29 16:01:46 -158.763845 0.051204 BFGS: 30 16:01:46 -158.762724 0.050042 BFGS: 31 16:01:46 -158.762740 0.050404 BFGS: 32 16:01:46 -158.764916 0.060810 BFGS: 33 16:01:46 -158.769071 0.086547 BFGS: 34 16:01:46 -158.773945 0.093173 BFGS: 35 16:01:46 -158.778770 0.082193 BFGS: 36 16:01:46 -158.781661 0.075495 BFGS: 37 16:01:46 -158.784163 0.061854 BFGS: 38 16:01:46 -158.785330 0.058171 BFGS: 39 16:01:46 -158.784036 0.041231 BFGS: 40 16:01:46 -158.782949 0.010063 BFGS: 41 16:01:47 -158.782564 0.006036 BFGS: 42 16:01:47 -158.782529 0.005104 BFGS: 43 16:01:48 -158.782504 0.005379 BFGS: 44 16:01:48 -158.782459 0.005311 BFGS: 45 16:01:48 -158.782394 0.005324 BFGS: 46 16:01:48 -158.782314 0.004994 BFGS: 47 16:01:48 -158.782250 0.006202 BFGS: 48 16:01:48 -158.782287 0.007440 BFGS: 49 16:01:49 -158.782469 0.005463 BFGS: 50 16:01:49 -158.782650 0.002048 BFGS: 51 16:01:49 -158.782713 0.000405 BFGS: 52 16:01:50 -158.782719 0.000078 BFGS: 53 16:01:50 -158.782719 0.000024 BFGS: 54 16:01:51 -158.782720 0.000004 BFGS: 55 16:01:51 -158.782720 0.000001 BFGS: 56 16:01:51 -158.782720 0.000000 BFGS: 57 16:01:52 -158.782720 0.000000 BFGS: 58 16:01:52 -158.782720 0.000000 Minimization converged after 58 steps. Maximum force component: 5.938516560364268e-09 eV/Angstrom Maximum stress component: 1.1183826075972734e-10 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.21603219e-53 5.00000000e-01] [2.50000000e-01 2.50000000e-01 6.38337902e-01] [7.50000000e-01 7.50000000e-01 8.61662098e-01] [7.50000000e-01 7.50000000e-01 3.61662098e-01] [2.50000000e-01 2.50000000e-01 1.38337902e-01] [3.95418679e-01 9.46550114e-01 2.11946805e-01] [1.04581321e-01 5.53449886e-01 2.11946805e-01] [6.04581321e-01 4.46550114e-01 2.88053195e-01] [8.95418679e-01 5.34498861e-02 2.88053195e-01] [6.04581321e-01 5.34498861e-02 7.88053195e-01] [8.95418679e-01 4.46550114e-01 7.88053195e-01] [3.95418679e-01 5.53449886e-01 7.11946805e-01] [1.04581321e-01 9.46550114e-01 7.11946805e-01] [6.34198888e-01 9.36971474e-01 3.43409004e-01] [8.65801112e-01 5.63028526e-01 3.43409004e-01] [3.65801112e-01 4.36971474e-01 1.56590996e-01] [1.34198888e-01 6.30285259e-02 1.56590996e-01] [3.65801112e-01 6.30285259e-02 6.56590996e-01] [1.34198888e-01 4.36971474e-01 6.56590996e-01] [6.34198888e-01 5.63028526e-01 8.43409004e-01] [8.65801112e-01 9.36971474e-01 8.43409004e-01]] cellpar = Cell([[4.6418584340488085, 2.5583079962038058e-36, 0.0], [-1.5719938432408738e-36, 7.924407928645064, 0.0], [0.0, 0.0, 8.757798761724377]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.72153226e-31 -1.95351738e-30 -1.07285564e-09] [ 0.00000000e+00 0.00000000e+00 1.07285564e-09] [-1.83089032e-30 -6.25125561e-30 1.07285564e-09] [-1.83089032e-30 3.12562781e-30 -1.07285564e-09] [ 4.82033786e-10 6.32366168e-10 -5.40630858e-10] [-4.82033786e-10 -6.32366168e-10 -5.40630858e-10] [-4.82033786e-10 6.32366168e-10 5.40630858e-10] [ 4.82033786e-10 -6.32366168e-10 5.40630858e-10] [-4.82033786e-10 -6.32366168e-10 5.40630858e-10] [ 4.82033786e-10 6.32366168e-10 5.40630858e-10] [ 4.82033786e-10 -6.32366168e-10 -5.40630858e-10] [-4.82033786e-10 6.32366168e-10 -5.40630858e-10] [-2.19268420e-09 -5.93851656e-09 5.47233788e-09] [ 2.19268420e-09 5.93851656e-09 5.47233788e-09] [ 2.19268420e-09 -5.93851656e-09 -5.47233788e-09] [-2.19268420e-09 5.93851656e-09 -5.47233788e-09] [ 2.19268420e-09 5.93851656e-09 -5.47233788e-09] [-2.19268420e-09 -5.93851656e-09 -5.47233788e-09] [-2.19268420e-09 5.93851656e-09 5.47233788e-09] [ 2.19268420e-09 -5.93851656e-09 5.47233788e-09]] stress = [-3.85303804e-11 1.11838261e-10 1.35923537e-11 0.00000000e+00 0.00000000e+00 -5.49011806e-30] energy per atom = -6.519933547741509 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0