element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 16:13:27 -303.880322 7.620217 BFGS: 1 16:13:28 -307.669300 1.941685 BFGS: 2 16:13:28 -307.875199 2.229468 BFGS: 3 16:13:29 -308.140195 0.801285 BFGS: 4 16:13:30 -308.377053 0.710777 BFGS: 5 16:13:30 -308.625554 1.013451 BFGS: 6 16:13:30 -308.720661 0.292388 BFGS: 7 16:13:30 -308.740014 0.278620 BFGS: 8 16:13:31 -308.761071 0.266838 BFGS: 9 16:13:31 -308.775025 0.264015 BFGS: 10 16:13:31 -308.809641 0.252659 BFGS: 11 16:13:32 -308.842486 0.226194 BFGS: 12 16:13:32 -308.875587 0.245186 BFGS: 13 16:13:32 -308.902110 0.211452 BFGS: 14 16:13:33 -308.917405 0.159313 BFGS: 15 16:13:33 -308.935121 0.157140 BFGS: 16 16:13:33 -308.944091 0.161280 BFGS: 17 16:13:34 -308.968697 0.147716 BFGS: 18 16:13:34 -308.990009 0.210260 BFGS: 19 16:13:34 -309.010521 0.153819 BFGS: 20 16:13:34 -309.029771 0.192452 BFGS: 21 16:13:35 -309.042041 0.189635 BFGS: 22 16:13:35 -309.043328 0.109907 BFGS: 23 16:13:35 -309.044064 0.103316 BFGS: 24 16:13:35 -309.045331 0.114624 BFGS: 25 16:13:36 -309.046518 0.129334 BFGS: 26 16:13:36 -309.048368 0.146897 BFGS: 27 16:13:36 -309.051061 0.162616 BFGS: 28 16:13:37 -309.056412 0.176014 BFGS: 29 16:13:37 -309.062441 0.170147 BFGS: 30 16:13:37 -309.067576 0.150122 BFGS: 31 16:13:37 -309.071876 0.120825 BFGS: 32 16:13:37 -309.074958 0.089441 BFGS: 33 16:13:37 -309.076282 0.050858 BFGS: 34 16:13:37 -309.075494 0.009016 BFGS: 35 16:13:37 -309.075322 0.003296 BFGS: 36 16:13:37 -309.075270 0.000208 BFGS: 37 16:13:37 -309.075278 0.000023 BFGS: 38 16:13:37 -309.075279 0.000003 BFGS: 39 16:13:37 -309.075279 0.000000 BFGS: 40 16:13:37 -309.075279 0.000000 BFGS: 41 16:13:38 -309.075279 0.000000 BFGS: 42 16:13:38 -309.075279 0.000000 Minimization converged after 42 steps. Maximum force component: 5.204854163831918e-09 eV/Angstrom Maximum stress component: 4.1592164437453863e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.16072056e-32 5.59697081e-01] [5.00000000e-01 5.00000000e-01 5.96970811e-02] [2.67450275e-32 5.00000000e-01 8.09697081e-01] [5.00000000e-01 1.29643234e-32 3.09697081e-01] [5.00000000e-01 4.32144113e-33 1.90302919e-01] [6.28968104e-33 5.00000000e-01 6.90302919e-01] [5.00000000e-01 5.00000000e-01 9.40302919e-01] [0.00000000e+00 3.67322496e-32 4.40302919e-01] [0.00000000e+00 3.88929701e-32 8.15173254e-01] [5.00000000e-01 5.00000000e-01 3.15173254e-01] [0.00000000e+00 5.00000000e-01 6.51732543e-02] [5.00000000e-01 3.45715290e-32 5.65173254e-01] [5.00000000e-01 6.05001758e-32 9.34826746e-01] [0.00000000e+00 5.00000000e-01 4.34826746e-01] [5.00000000e-01 5.00000000e-01 6.84826746e-01] [2.44943886e-32 0.00000000e+00 1.84826746e-01] [7.62768003e-01 2.37231997e-01 0.00000000e+00] [7.37231997e-01 2.62768003e-01 5.00000000e-01] [7.62768003e-01 2.62768003e-01 2.50000000e-01] [7.37231997e-01 2.37231997e-01 7.50000000e-01] [2.62768003e-01 7.37231997e-01 5.00000000e-01] [2.37231997e-01 7.62768003e-01 1.92546241e-32] [2.62768003e-01 7.62768003e-01 7.50000000e-01] [2.37231997e-01 7.37231997e-01 2.50000000e-01] [7.37245245e-01 2.50000000e-01 1.25000000e-01] [7.62754755e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.37245245e-01 3.75000000e-01] [7.50000000e-01 2.62754755e-01 8.75000000e-01] [2.37245245e-01 7.50000000e-01 6.25000000e-01] [2.62754755e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.37245245e-01 8.75000000e-01] [2.50000000e-01 7.62754755e-01 3.75000000e-01] [7.50795754e-01 3.76644930e-01 6.34129043e-02] [7.49204246e-01 1.23355070e-01 5.63412904e-01] [6.23355070e-01 2.50795754e-01 3.13412904e-01] [8.76644930e-01 2.49204246e-01 8.13412904e-01] [7.49204246e-01 3.76644930e-01 6.86587096e-01] [7.50795754e-01 1.23355070e-01 1.86587096e-01] [8.76644930e-01 2.50795754e-01 4.36587096e-01] [6.23355070e-01 2.49204246e-01 9.36587096e-01] [2.50795754e-01 8.76644930e-01 5.63412904e-01] [2.49204246e-01 6.23355070e-01 6.34129043e-02] [1.23355070e-01 7.50795754e-01 8.13412904e-01] [3.76644930e-01 7.49204246e-01 3.13412904e-01] [2.49204246e-01 8.76644930e-01 1.86587096e-01] [2.50795754e-01 6.23355070e-01 6.86587096e-01] [3.76644930e-01 7.50795754e-01 9.36587096e-01] [1.23355070e-01 7.49204246e-01 4.36587096e-01]] cellpar = Cell([[5.704556087243828, -1.3645384319388755e-35, -6.861477447752581e-39], [1.418592040961046e-35, 5.704556087243831, 5.777580628685923e-17], [-8.789450277815646e-37, 2.263030949302595e-16, 22.72551675190587]]) forces = [[-1.40628165e-30 -1.39697337e-26 -1.40270931e-09] [ 5.42519841e-47 -1.39688899e-26 -1.40270931e-09] [-1.12502532e-30 -1.39683274e-26 -1.40270931e-09] [ 5.42519841e-47 -1.39683274e-26 -1.40270931e-09] [-2.81256330e-31 1.39684680e-26 1.40270931e-09] [-5.42519841e-47 1.39682922e-26 1.40270931e-09] [ 5.62512660e-31 1.39683274e-26 1.40270931e-09] [-1.12502532e-30 1.39683274e-26 1.40270931e-09] [-8.43768990e-31 1.28834836e-26 1.29410745e-09] [ 9.84397155e-31 1.28885462e-26 1.29410745e-09] [-5.00516368e-47 1.28857336e-26 1.29410745e-09] [-5.00516368e-47 1.28874211e-26 1.29410745e-09] [ 5.62512660e-31 -1.28857336e-26 -1.29410745e-09] [ 1.68753798e-30 -1.28891790e-26 -1.29410745e-09] [ 5.06261394e-30 -1.28862961e-26 -1.29410745e-09] [ 5.00516368e-47 -1.28874211e-26 -1.29410745e-09] [ 9.48410892e-10 -9.48410892e-10 -8.45817047e-27] [-9.48410892e-10 9.48410892e-10 9.60551586e-27] [ 9.48410892e-10 9.48410892e-10 7.31082508e-27] [-9.48410892e-10 -9.48410892e-10 -8.45817047e-27] [ 9.48410892e-10 -9.48410892e-10 -9.03184316e-27] [-9.48410892e-10 9.48410892e-10 9.03184316e-27] [ 9.48410892e-10 9.48410892e-10 8.45817047e-27] [-9.48410892e-10 -9.48410892e-10 -9.60551586e-27] [ 2.56821776e-09 -6.14321568e-45 -3.08906916e-48] [-2.56821776e-09 -1.44003241e-28 -1.45537733e-45] [-1.44003241e-28 2.56821776e-09 2.56882466e-26] [ 3.60008102e-29 -2.56821776e-09 -2.62977739e-26] [ 2.56821776e-09 -6.14321568e-45 -3.08906916e-48] [-2.56821776e-09 -1.44003241e-28 -1.45537733e-45] [-1.44003241e-28 2.56821776e-09 2.62977739e-26] [ 7.20016205e-29 -2.56821776e-09 -2.56523921e-26] [-5.20485416e-09 1.32139203e-10 -2.91224063e-09] [ 5.20485416e-09 -1.32139203e-10 -2.91224063e-09] [-1.32139203e-10 -5.20485416e-09 -2.91224063e-09] [ 1.32139203e-10 5.20485416e-09 -2.91224063e-09] [ 5.20485416e-09 1.32139203e-10 2.91224063e-09] [-5.20485416e-09 -1.32139203e-10 2.91224063e-09] [ 1.32139203e-10 -5.20485416e-09 2.91224063e-09] [-1.32139203e-10 5.20485416e-09 2.91224063e-09] [-5.20485416e-09 1.32139203e-10 -2.91224063e-09] [ 5.20485416e-09 -1.32139203e-10 -2.91224063e-09] [-1.32139203e-10 -5.20485416e-09 -2.91224063e-09] [ 1.32139203e-10 5.20485416e-09 -2.91224063e-09] [ 5.20485416e-09 1.32139203e-10 2.91224063e-09] [-5.20485416e-09 -1.32139203e-10 2.91224063e-09] [ 1.32139203e-10 -5.20485416e-09 2.91224063e-09] [-1.32139203e-10 5.20485416e-09 2.91224063e-09]] stress = [-4.15921644e-11 -4.15921644e-11 2.44803472e-11 -1.11683414e-26 -1.66348485e-47 -3.15767379e-62] energy per atom = -6.3430552200900365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0