element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', '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: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] 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. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -158.136547 3.1132 BFGS: 1 15:07:00 -155.169655 11.1145 BFGS: 2 15:07:00 -158.388583 1.8029 BFGS: 3 15:07:00 -158.361939 2.8603 BFGS: 4 15:07:00 -158.496116 2.5194 BFGS: 5 15:07:00 -156.364467 15.1463 BFGS: 6 15:07:00 -158.602319 0.5028 BFGS: 7 15:07:00 -158.630370 0.5357 BFGS: 8 15:07:00 -158.681283 0.3553 BFGS: 9 15:07:00 -158.701437 0.4173 BFGS: 10 15:07:00 -158.732319 0.3690 BFGS: 11 15:07:00 -158.769310 0.2834 BFGS: 12 15:07:00 -158.785501 0.2322 BFGS: 13 15:07:01 -158.789148 0.1802 BFGS: 14 15:07:01 -158.791922 0.1465 BFGS: 15 15:07:01 -158.798263 0.1255 BFGS: 16 15:07:01 -158.804789 0.2199 BFGS: 17 15:07:01 -158.815122 0.1403 BFGS: 18 15:07:01 -158.825634 0.1461 BFGS: 19 15:07:01 -158.836264 0.2163 BFGS: 20 15:07:01 -158.841833 0.1670 BFGS: 21 15:07:01 -158.841010 0.1497 BFGS: 22 15:07:01 -158.839014 0.1301 BFGS: 23 15:07:01 -158.838764 0.1240 BFGS: 24 15:07:01 -158.841567 0.1650 BFGS: 25 15:07:01 -158.841259 0.1012 BFGS: 26 15:07:01 -158.846424 0.0516 BFGS: 27 15:07:01 -158.848617 0.0409 BFGS: 28 15:07:01 -158.849209 0.0399 BFGS: 29 15:07:01 -158.850413 0.0396 BFGS: 30 15:07:01 -158.851090 0.0448 BFGS: 31 15:07:02 -158.850981 0.0376 BFGS: 32 15:07:02 -158.850425 0.0300 BFGS: 33 15:07:02 -158.849862 0.0255 BFGS: 34 15:07:02 -158.849160 0.0538 BFGS: 35 15:07:02 -158.848320 0.1010 BFGS: 36 15:07:02 -158.847667 0.1544 BFGS: 37 15:07:02 -158.848134 0.1805 BFGS: 38 15:07:02 -158.849661 0.1368 BFGS: 39 15:07:02 -158.851791 0.0458 BFGS: 40 15:07:02 -158.852742 0.0324 BFGS: 41 15:07:02 -158.853136 0.0314 BFGS: 42 15:07:02 -158.853663 0.0342 BFGS: 43 15:07:02 -158.854386 0.0281 BFGS: 44 15:07:02 -158.855464 0.0328 BFGS: 45 15:07:02 -158.856789 0.0515 BFGS: 46 15:07:02 -158.857332 0.0498 BFGS: 47 15:07:02 -158.857327 0.0615 BFGS: 48 15:07:02 -158.856897 0.0549 BFGS: 49 15:07:02 -158.856097 0.0570 BFGS: 50 15:07:02 -158.854958 0.0332 BFGS: 51 15:07:02 -158.853992 0.0181 BFGS: 52 15:07:03 -158.853917 0.0038 BFGS: 53 15:07:03 -158.853902 0.0037 BFGS: 54 15:07:03 -158.853919 0.0002 BFGS: 55 15:07:03 -158.853922 0.0001 BFGS: 56 15:07:03 -158.853921 0.0000 BFGS: 57 15:07:03 -158.853921 0.0000 BFGS: 58 15:07:03 -158.853921 0.0000 BFGS: 59 15:07:03 -158.853921 0.0000 BFGS: 60 15:07:03 -158.853921 0.0000 BFGS: 61 15:07:03 -158.853921 0.0000 Minimization converged after 61 steps. Maximum force component: 9.040132485317092e-09 eV/Angstrom Maximum stress component: 1.6589162401711673e-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 7.41434458e-02] [5.00000000e-01 3.49990554e-49 7.41434458e-02] [5.00000000e-01 5.00000000e-01 5.74143446e-01] [0.00000000e+00 5.00000000e-01 5.74143446e-01] [2.50000000e-01 7.47210794e-02 3.84631478e-02] [7.50000000e-01 9.25278921e-01 3.84631478e-02] [7.50000000e-01 5.74721079e-01 5.38463148e-01] [2.50000000e-01 4.25278921e-01 5.38463148e-01] [4.15211042e-01 2.98902215e-01 1.96696252e-01] [5.84788958e-01 7.01097785e-01 1.96696252e-01] [9.15211042e-01 7.01097785e-01 1.96696252e-01] [8.47889584e-02 2.98902215e-01 1.96696252e-01] [9.15211042e-01 7.98902215e-01 6.96696252e-01] [8.47889584e-02 2.01097785e-01 6.96696252e-01] [4.15211042e-01 2.01097785e-01 6.96696252e-01] [5.84788958e-01 7.98902215e-01 6.96696252e-01] [3.96466300e-01 1.43306015e-01 9.99710448e-01] [6.03533700e-01 8.56693985e-01 9.99710448e-01] [8.96466300e-01 8.56693985e-01 9.99710448e-01] [1.03533700e-01 1.43306015e-01 9.99710448e-01] [8.96466300e-01 6.43306015e-01 4.99710448e-01] [1.03533700e-01 3.56693985e-01 4.99710448e-01] [3.96466300e-01 3.56693985e-01 4.99710448e-01] [6.03533700e-01 6.43306015e-01 4.99710448e-01]] cellpar = Cell([[10.143742334472204, 0.0, 0.0], [0.0, 7.9885734342708785, -2.4806532678361946e-48], [0.0, -4.524502881069087e-47, 5.01847855775857]]) forces = [[ 0.00000000e+00 2.85264174e-57 -3.16408715e-10] [ 0.00000000e+00 2.85264174e-57 -3.16408715e-10] [ 0.00000000e+00 2.85264174e-57 -3.16408715e-10] [ 0.00000000e+00 2.85264174e-57 -3.16408715e-10] [ 0.00000000e+00 -1.03197739e-09 -2.99640066e-10] [ 8.00200176e-30 1.03197739e-09 -2.99640066e-10] [-8.00200176e-30 -1.03197739e-09 -2.99640066e-10] [ 1.60040035e-29 1.03197739e-09 -2.99640066e-10] [-5.60483599e-10 -5.18296984e-10 -9.45352811e-10] [ 5.60483599e-10 5.18296984e-10 -9.45352811e-10] [-5.60483599e-10 5.18296984e-10 -9.45352811e-10] [ 5.60483599e-10 -5.18296984e-10 -9.45352811e-10] [-5.60483599e-10 -5.18296984e-10 -9.45352811e-10] [ 5.60483599e-10 5.18296984e-10 -9.45352811e-10] [-5.60483599e-10 5.18296984e-10 -9.45352811e-10] [ 5.60483599e-10 -5.18296984e-10 -9.45352811e-10] [ 3.07259756e-09 9.04013249e-09 1.25337491e-09] [-3.07259756e-09 -9.04013249e-09 1.25337491e-09] [ 3.07259756e-09 -9.04013249e-09 1.25337491e-09] [-3.07259756e-09 9.04013249e-09 1.25337491e-09] [ 3.07259756e-09 9.04013249e-09 1.25337491e-09] [-3.07259756e-09 -9.04013249e-09 1.25337491e-09] [ 3.07259756e-09 -9.04013249e-09 1.25337491e-09] [-3.07259756e-09 9.04013249e-09 1.25337491e-09]] stress = [-1.65891624e-10 1.39583999e-11 1.35983174e-10 -3.57981946e-58 0.00000000e+00 0.00000000e+00] energy per atom = -6.522900275399114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0