element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 14:56:54 -65.481541 18.052041 BFGS: 1 14:56:54 -68.475402 28.379534 BFGS: 2 14:56:54 -70.792838 12.921541 BFGS: 3 14:56:54 -71.984798 28.820505 BFGS: 4 14:56:54 -72.950090 5.816234 BFGS: 5 14:56:54 -73.217352 2.922177 BFGS: 6 14:56:54 -73.371321 0.875045 BFGS: 7 14:56:55 -73.428294 0.870973 BFGS: 8 14:56:55 -73.458138 0.833621 BFGS: 9 14:56:55 -73.508204 1.104756 BFGS: 10 14:56:55 -73.513117 0.847182 BFGS: 11 14:56:55 -73.519983 0.314171 BFGS: 12 14:56:55 -73.527777 0.405685 BFGS: 13 14:56:55 -73.540727 1.193115 BFGS: 14 14:56:55 -73.550417 1.661043 BFGS: 15 14:56:55 -73.562372 1.542086 BFGS: 16 14:56:55 -73.571401 1.087618 BFGS: 17 14:56:55 -73.579796 0.567008 BFGS: 18 14:56:56 -73.590453 0.197639 BFGS: 19 14:56:56 -73.595914 0.200706 BFGS: 20 14:56:56 -73.599410 0.174655 BFGS: 21 14:56:56 -73.603306 0.158466 BFGS: 22 14:56:56 -73.607323 0.231294 BFGS: 23 14:56:56 -73.610808 0.407630 BFGS: 24 14:56:56 -73.613598 0.544711 BFGS: 25 14:56:56 -73.616215 0.649382 BFGS: 26 14:56:56 -73.620712 0.719317 BFGS: 27 14:56:56 -73.628100 0.711286 BFGS: 28 14:56:56 -73.638866 0.666448 BFGS: 29 14:56:57 -73.651293 0.560828 BFGS: 30 14:56:57 -73.660604 0.366976 BFGS: 31 14:56:57 -73.665832 0.210817 BFGS: 32 14:56:57 -73.668511 0.124282 BFGS: 33 14:56:57 -73.670601 0.124134 BFGS: 34 14:56:57 -73.671136 0.206137 BFGS: 35 14:56:57 -73.672024 0.171817 BFGS: 36 14:56:57 -73.672702 0.097427 BFGS: 37 14:56:57 -73.672951 0.049932 BFGS: 38 14:56:57 -73.673128 0.043461 BFGS: 39 14:56:57 -73.673275 0.080255 BFGS: 40 14:56:57 -73.673478 0.119668 BFGS: 41 14:56:57 -73.673741 0.139682 BFGS: 42 14:56:57 -73.674109 0.140638 BFGS: 43 14:56:58 -73.674578 0.119430 BFGS: 44 14:56:58 -73.674975 0.067371 BFGS: 45 14:56:58 -73.675196 0.047722 BFGS: 46 14:56:58 -73.675332 0.032635 BFGS: 47 14:56:58 -73.675413 0.036116 BFGS: 48 14:56:58 -73.675494 0.021528 BFGS: 49 14:56:58 -73.675643 0.026547 BFGS: 50 14:56:58 -73.675767 0.029305 BFGS: 51 14:56:58 -73.675833 0.027370 BFGS: 52 14:56:58 -73.675844 0.029834 BFGS: 53 14:56:58 -73.675846 0.036172 BFGS: 54 14:56:58 -73.675854 0.034488 BFGS: 55 14:56:59 -73.675890 0.019758 BFGS: 56 14:56:59 -73.675952 0.011363 BFGS: 57 14:56:59 -73.676055 0.007262 BFGS: 58 14:56:59 -73.676095 0.010651 BFGS: 59 14:56:59 -73.676090 0.007765 BFGS: 60 14:56:59 -73.676081 0.006935 BFGS: 61 14:56:59 -73.676091 0.007373 BFGS: 62 14:56:59 -73.676145 0.012181 BFGS: 63 14:56:59 -73.676155 0.018707 BFGS: 64 14:56:59 -73.676166 0.031740 BFGS: 65 14:56:59 -73.676176 0.034269 BFGS: 66 14:56:59 -73.676196 0.031477 BFGS: 67 14:56:59 -73.676202 0.026907 BFGS: 68 14:57:00 -73.676214 0.016320 BFGS: 69 14:57:00 -73.676234 0.006197 BFGS: 70 14:57:00 -73.676244 0.003875 BFGS: 71 14:57:00 -73.676239 0.001495 BFGS: 72 14:57:00 -73.676235 0.001392 BFGS: 73 14:57:00 -73.676234 0.001002 BFGS: 74 14:57:00 -73.676234 0.000980 BFGS: 75 14:57:00 -73.676234 0.001090 BFGS: 76 14:57:00 -73.676236 0.001880 BFGS: 77 14:57:00 -73.676238 0.002482 BFGS: 78 14:57:00 -73.676238 0.001815 BFGS: 79 14:57:00 -73.676236 0.000644 BFGS: 80 14:57:00 -73.676235 0.000137 BFGS: 81 14:57:00 -73.676234 0.000035 BFGS: 82 14:57:01 -73.676234 0.000016 BFGS: 83 14:57:01 -73.676234 0.000006 BFGS: 84 14:57:01 -73.676234 0.000002 BFGS: 85 14:57:01 -73.676234 0.000001 BFGS: 86 14:57:01 -73.676234 0.000000 BFGS: 87 14:57:01 -73.676234 0.000000 BFGS: 88 14:57:01 -73.676234 0.000000 BFGS: 89 14:57:01 -73.676234 0.000000 Minimization converged after 89 steps. Maximum force component: 8.728811828276977e-09 eV/Angstrom Maximum stress component: 4.0695769003642914e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.73104208e-01 0.00000000e+00] [1.09770873e-16 3.59587472e-01 5.00000000e-01] [1.43848584e-01 2.34328228e-01 8.67739176e-01] [8.56151416e-01 2.34328228e-01 1.32260824e-01] [4.74889385e-01 2.54314165e-01 6.38116816e-01] [5.25110615e-01 2.54314165e-01 3.61883184e-01] [6.26570257e-01 7.55971317e-01 3.39790391e-01] [3.73429743e-01 7.55971317e-01 6.60209609e-01] [7.10318668e-01 9.88733971e-01 8.96908244e-01] [2.89681332e-01 9.88733971e-01 1.03091756e-01] [8.66411399e-01 4.47146471e-01 5.59645600e-01] [1.33588601e-01 4.47146471e-01 4.40354400e-01]] cellpar = Cell([[8.091145978413344, 1.2688433106181075e-19, 0.2069466474831846], [1.7403605347552634e-20, 4.403475527395593, 1.6332498378599379e-18], [-8.262873964704507, 1.4947291203989041e-18, 4.2643851325986075]]) forces = [[ 1.47341869e-29 3.72805692e-09 1.38273696e-27] [ 1.48813950e-29 3.76530364e-09 1.39655178e-27] [-1.37782975e-09 -1.77849668e-09 1.58775384e-10] [ 1.37782975e-09 -1.77849668e-09 -1.58775384e-10] [-8.72881183e-09 -4.83995392e-10 -7.26756254e-10] [ 8.72881183e-09 -4.83995392e-10 7.26756254e-10] [-1.15086158e-09 -2.48241769e-09 1.35976825e-09] [ 1.15086158e-09 -2.48241769e-09 -1.35976825e-09] [ 4.04078747e-09 3.84652248e-09 8.53289304e-10] [-4.04078747e-09 3.84652248e-09 -8.53289304e-10] [ 1.11795230e-12 -2.84829178e-09 -5.93534423e-09] [-1.11795230e-12 -2.84829178e-09 5.93534423e-09]] stress = [ 4.06957690e-10 3.58800995e-10 3.76408768e-10 4.75300144e-31 1.21137621e-11 -1.31613201e-30] energy per atom = -6.04367305622581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0