element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] 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 = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 14:30:35 -234.021162 38.7843 BFGS: 1 14:30:36 -234.286259 11.6701 BFGS: 2 14:30:36 -232.695819 4.9338 BFGS: 3 14:30:36 -234.096187 3.7660 BFGS: 4 14:30:37 -235.802141 2.6671 BFGS: 5 14:30:38 -226.733352 18.6669 BFGS: 6 14:30:38 -236.011266 3.0732 BFGS: 7 14:30:38 -236.050800 5.4562 BFGS: 8 14:30:39 -236.105694 1.1379 BFGS: 9 14:30:39 -236.134541 0.7584 BFGS: 10 14:30:40 -236.265596 4.8724 BFGS: 11 14:30:40 -236.010877 10.9416 BFGS: 12 14:30:41 -236.325657 1.2277 BFGS: 13 14:30:41 -236.336756 1.1336 BFGS: 14 14:30:41 -236.066248 12.7611 BFGS: 15 14:30:41 -236.346467 1.0040 BFGS: 16 14:30:42 -236.352857 0.8403 BFGS: 17 14:30:42 -236.351276 1.6031 BFGS: 18 14:30:42 -236.363489 0.2348 BFGS: 19 14:30:42 -236.365332 0.1392 BFGS: 20 14:30:43 -236.369171 0.4163 BFGS: 21 14:30:43 -236.372997 0.4541 BFGS: 22 14:30:43 -236.380999 0.2611 BFGS: 23 14:30:43 -236.384200 0.1861 BFGS: 24 14:30:43 -236.389067 0.2577 BFGS: 25 14:30:43 -236.396722 0.4459 BFGS: 26 14:30:44 -236.406227 0.5627 BFGS: 27 14:30:44 -236.413684 0.4069 BFGS: 28 14:30:44 -236.413929 0.1506 BFGS: 29 14:30:44 -236.413450 0.0942 BFGS: 30 14:30:45 -236.413318 0.0733 BFGS: 31 14:30:45 -236.413464 0.1371 BFGS: 32 14:30:45 -236.414279 0.2525 BFGS: 33 14:30:45 -236.416021 0.3581 BFGS: 34 14:30:46 -236.418379 0.4113 BFGS: 35 14:30:46 -236.421919 0.4372 BFGS: 36 14:30:46 -236.425633 0.4521 BFGS: 37 14:30:46 -236.429362 0.4593 BFGS: 38 14:30:46 -236.433043 0.4573 BFGS: 39 14:30:46 -236.436593 0.4436 BFGS: 40 14:30:46 -236.439960 0.4170 BFGS: 41 14:30:46 -236.443196 0.3778 BFGS: 42 14:30:46 -236.445899 0.3166 BFGS: 43 14:30:46 -236.448059 0.2384 BFGS: 44 14:30:46 -236.449582 0.1471 BFGS: 45 14:30:47 -236.450325 0.0471 BFGS: 46 14:30:47 -236.450308 0.0047 BFGS: 47 14:30:47 -236.450215 0.0039 BFGS: 48 14:30:47 -236.450035 0.0018 BFGS: 49 14:30:47 -236.450009 0.0017 BFGS: 50 14:30:47 -236.449995 0.0010 BFGS: 51 14:30:47 -236.449997 0.0009 BFGS: 52 14:30:47 -236.450004 0.0002 BFGS: 53 14:30:48 -236.450006 0.0001 BFGS: 54 14:30:48 -236.450007 0.0000 BFGS: 55 14:30:48 -236.450006 0.0000 BFGS: 56 14:30:48 -236.450006 0.0000 BFGS: 57 14:30:48 -236.450006 0.0000 BFGS: 58 14:30:49 -236.450006 0.0000 BFGS: 59 14:30:49 -236.450006 0.0000 BFGS: 60 14:30:50 -236.450006 0.0000 Minimization converged after 60 steps. Maximum force component: 7.649155099371599e-10 eV/Angstrom Maximum stress component: 1.4295091598742116e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 0. 0. ] [1. 0.5 0. ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [1. 0.5 0.5 ] [0.5 0.5 0.5 ] [0.47044723 0.94089447 0.25 ] [0.05910553 0.52955277 0.25 ] [0.47044723 0.52955277 0.25 ] [0.52955277 0.05910553 0.75 ] [0.94089447 0.47044723 0.75 ] [0.52955277 0.47044723 0.75 ] [0.24777549 0.49555098 0.40551265] [0.50444902 0.75222451 0.40551265] [0.24777549 0.75222451 0.40551265] [0.75222451 0.50444902 0.90551265] [0.49555098 0.24777549 0.90551265] [0.75222451 0.24777549 0.90551265] [0.49555098 0.24777549 0.59448735] [0.75222451 0.50444902 0.59448735] [0.75222451 0.24777549 0.59448735] [0.50444902 0.75222451 0.09448735] [0.24777549 0.49555098 0.09448735] [0.24777549 0.75222451 0.09448735] [0.43333665 0.86667329 0.39159262] [0.13332671 0.56666335 0.39159262] [0.43333665 0.56666335 0.39159262] [0.56666335 0.13332671 0.89159262] [0.86667329 0.43333665 0.89159262] [0.56666335 0.43333665 0.89159262] [0.86667329 0.43333665 0.60840738] [0.56666335 0.13332671 0.60840738] [0.56666335 0.43333665 0.60840738] [0.13332671 0.56666335 0.10840738] [0.43333665 0.86667329 0.10840738] [0.43333665 0.56666335 0.10840738]] cellpar = Cell([[9.850324639136756, 3.507403272317336e-17, 4.937453376103809e-35], [-4.925162319568378, 8.5306313730162, 6.077876041604743e-35], [1.3446859286868706e-35, 1.917775869912798e-34, 10.43424885662826]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.51944262e-28 -4.33241410e-12 -8.23117100e-30] [ 3.75198067e-12 2.16620705e-12 -5.48744733e-30] [-3.75198067e-12 2.16620705e-12 5.48744733e-30] [-8.55841045e-28 4.33241410e-12 4.34052540e-47] [-3.75198067e-12 -2.16620705e-12 5.48744733e-30] [ 3.75198067e-12 -2.16620705e-12 -5.48744733e-30] [-1.03066581e-26 1.05165794e-10 8.47316425e-11] [-9.10762493e-11 -5.25828971e-11 8.47316425e-11] [ 9.10762493e-11 -5.25828971e-11 8.47316425e-11] [-1.85320967e-26 -1.05165794e-10 8.47316425e-11] [ 9.10762493e-11 5.25828971e-11 8.47316425e-11] [-9.10762493e-11 5.25828971e-11 8.47316425e-11] [ 9.10762493e-11 5.25828971e-11 -8.47316425e-11] [ 1.03066581e-26 -1.05165794e-10 -8.47316425e-11] [-9.10762493e-11 5.25828971e-11 -8.47316425e-11] [-9.10762493e-11 -5.25828971e-11 -8.47316425e-11] [ 5.60739965e-27 1.05165794e-10 -8.47316425e-11] [ 9.10762493e-11 -5.25828971e-11 -8.47316425e-11] [ 1.20550004e-25 7.64915510e-10 -6.78405132e-10] [-6.62436263e-10 -3.82457755e-10 -6.78405132e-10] [ 6.62436263e-10 -3.82457755e-10 -6.78405132e-10] [-1.20550004e-25 -7.64915510e-10 -6.78405132e-10] [ 6.62436263e-10 3.82457755e-10 -6.78405132e-10] [-6.62436263e-10 3.82457755e-10 -6.78405132e-10] [ 6.62436263e-10 3.82457755e-10 6.78405132e-10] [ 6.76245795e-27 -7.64915510e-10 6.78405132e-10] [-6.62436263e-10 3.82457755e-10 6.78405132e-10] [-6.62436263e-10 -3.82457755e-10 6.78405132e-10] [ 1.20550004e-25 7.64915510e-10 6.78405132e-10] [ 6.62436263e-10 -3.82457755e-10 6.78405132e-10]] stress = [-6.16902050e-12 -6.16902050e-12 1.42950916e-11 -6.46226666e-34 -1.11929742e-33 -8.72839066e-28] energy per atom = -6.472042625060938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0