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 16:12:09 -158.136547 3.113184 BFGS: 1 16:12:09 -155.169655 11.114513 BFGS: 2 16:12:09 -158.388583 1.802933 BFGS: 3 16:12:09 -158.361939 2.860329 BFGS: 4 16:12:09 -158.496116 2.519360 BFGS: 5 16:12:10 -156.364467 15.146343 BFGS: 6 16:12:10 -158.602319 0.502751 BFGS: 7 16:12:10 -158.630370 0.535667 BFGS: 8 16:12:10 -158.681283 0.355329 BFGS: 9 16:12:11 -158.701437 0.417294 BFGS: 10 16:12:11 -158.732319 0.369007 BFGS: 11 16:12:12 -158.769310 0.283444 BFGS: 12 16:12:12 -158.785501 0.232184 BFGS: 13 16:12:13 -158.789148 0.180169 BFGS: 14 16:12:13 -158.791922 0.146486 BFGS: 15 16:12:14 -158.798263 0.125473 BFGS: 16 16:12:14 -158.804789 0.219876 BFGS: 17 16:12:15 -158.815122 0.140309 BFGS: 18 16:12:16 -158.825634 0.146111 BFGS: 19 16:12:16 -158.836264 0.216279 BFGS: 20 16:12:17 -158.841833 0.167017 BFGS: 21 16:12:17 -158.841010 0.149722 BFGS: 22 16:12:17 -158.839014 0.130104 BFGS: 23 16:12:17 -158.838764 0.124000 BFGS: 24 16:12:17 -158.841567 0.164982 BFGS: 25 16:12:17 -158.841259 0.101197 BFGS: 26 16:12:17 -158.846424 0.051642 BFGS: 27 16:12:18 -158.848617 0.040936 BFGS: 28 16:12:18 -158.849209 0.039932 BFGS: 29 16:12:18 -158.850413 0.039616 BFGS: 30 16:12:18 -158.851090 0.044845 BFGS: 31 16:12:19 -158.850981 0.037589 BFGS: 32 16:12:19 -158.850425 0.030037 BFGS: 33 16:12:19 -158.849862 0.025506 BFGS: 34 16:12:19 -158.849160 0.053824 BFGS: 35 16:12:19 -158.848320 0.101032 BFGS: 36 16:12:19 -158.847667 0.154369 BFGS: 37 16:12:20 -158.848134 0.180534 BFGS: 38 16:12:21 -158.849661 0.136765 BFGS: 39 16:12:21 -158.851791 0.045779 BFGS: 40 16:12:22 -158.852742 0.032419 BFGS: 41 16:12:22 -158.853136 0.031363 BFGS: 42 16:12:23 -158.853663 0.034205 BFGS: 43 16:12:23 -158.854386 0.028080 BFGS: 44 16:12:23 -158.855464 0.032849 BFGS: 45 16:12:24 -158.856789 0.051540 BFGS: 46 16:12:24 -158.857332 0.049836 BFGS: 47 16:12:25 -158.857327 0.061504 BFGS: 48 16:12:25 -158.856897 0.054928 BFGS: 49 16:12:27 -158.856097 0.057039 BFGS: 50 16:12:27 -158.854958 0.033238 BFGS: 51 16:12:27 -158.853992 0.018061 BFGS: 52 16:12:28 -158.853917 0.003792 BFGS: 53 16:12:28 -158.853902 0.003657 BFGS: 54 16:12:29 -158.853919 0.000190 BFGS: 55 16:12:29 -158.853922 0.000080 BFGS: 56 16:12:30 -158.853921 0.000003 BFGS: 57 16:12:31 -158.853921 0.000003 BFGS: 58 16:12:31 -158.853921 0.000000 BFGS: 59 16:12:32 -158.853921 0.000000 BFGS: 60 16:12:33 -158.853921 0.000000 BFGS: 61 16:12:33 -158.853921 0.000000 Minimization converged after 61 steps. Maximum force component: 9.039493986242078e-09 eV/Angstrom Maximum stress component: 1.6607461725261142e-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([[10.143742334468874, 0.0, 0.0], [0.0, 7.988573434276361, -2.4806532677938726e-48], [0.0, -4.524502881069445e-47, 5.0184785577594795]]) forces = [[ 0.00000000e+00 2.83542073e-57 -3.14498598e-10] [ 0.00000000e+00 2.83542073e-57 -3.14498598e-10] [ 0.00000000e+00 2.83542073e-57 -3.14498598e-10] [ 0.00000000e+00 2.83542073e-57 -3.14498598e-10] [ 0.00000000e+00 -1.03579380e-09 -2.98589543e-10] [-8.00200176e-30 1.03579380e-09 -2.98589543e-10] [ 8.00200176e-30 -1.03579380e-09 -2.98589543e-10] [ 0.00000000e+00 1.03579380e-09 -2.98589543e-10] [-5.59193288e-10 -5.15427393e-10 -9.46894750e-10] [ 5.59193288e-10 5.15427393e-10 -9.46894750e-10] [-5.59193288e-10 5.15427393e-10 -9.46894750e-10] [ 5.59193288e-10 -5.15427393e-10 -9.46894750e-10] [-5.59193288e-10 -5.15427393e-10 -9.46894750e-10] [ 5.59193288e-10 5.15427393e-10 -9.46894750e-10] [-5.59193288e-10 5.15427393e-10 -9.46894750e-10] [ 5.59193288e-10 -5.15427393e-10 -9.46894750e-10] [ 3.07490313e-09 9.03949399e-09 1.25343972e-09] [-3.07490313e-09 -9.03949399e-09 1.25343972e-09] [ 3.07490313e-09 -9.03949399e-09 1.25343972e-09] [-3.07490313e-09 9.03949399e-09 1.25343972e-09] [ 3.07490313e-09 9.03949399e-09 1.25343972e-09] [-3.07490313e-09 -9.03949399e-09 1.25343972e-09] [ 3.07490313e-09 -9.03949399e-09 1.25343972e-09] [-3.07490313e-09 9.03949399e-09 1.25343972e-09]] stress = [-1.66074617e-10 1.38083278e-11 1.35824277e-10 -3.58769594e-58 0.00000000e+00 0.00000000e+00] energy per atom = -6.522900275399206 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0