element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 14:30:43 -475.284523 18.0800 BFGS: 1 14:30:43 -472.875190 2.4415 BFGS: 2 14:30:43 -473.808154 2.2026 BFGS: 3 14:30:44 -475.381313 1.3194 BFGS: 4 14:30:44 -475.763574 1.7781 BFGS: 5 14:30:44 -450.653901 115.8913 BFGS: 6 14:30:44 -475.876132 1.9882 BFGS: 7 14:30:44 -475.949752 2.1772 BFGS: 8 14:30:44 -476.245227 4.0519 BFGS: 9 14:30:45 -476.564168 4.6772 BFGS: 10 14:30:45 -471.292137 59.6615 BFGS: 11 14:30:45 -476.766958 4.0821 BFGS: 12 14:30:46 -476.896715 3.5141 BFGS: 13 14:30:46 -477.067115 3.1159 BFGS: 14 14:30:47 -477.142258 0.6401 BFGS: 15 14:30:48 -477.152018 0.1533 BFGS: 16 14:30:48 -477.167802 0.9783 BFGS: 17 14:30:48 -477.184648 1.8206 BFGS: 18 14:30:48 -477.230195 3.3508 BFGS: 19 14:30:49 -477.280398 3.7815 BFGS: 20 14:30:50 -477.338340 3.4408 BFGS: 21 14:30:50 -477.397011 2.8095 BFGS: 22 14:30:51 -477.451252 2.1948 BFGS: 23 14:30:51 -477.499676 1.6681 BFGS: 24 14:30:52 -477.542018 1.2236 BFGS: 25 14:30:52 -477.578250 0.8457 BFGS: 26 14:30:52 -477.608547 0.5211 BFGS: 27 14:30:52 -477.633397 0.2408 BFGS: 28 14:30:53 -477.653733 0.0823 BFGS: 29 14:30:53 -477.671129 0.2523 BFGS: 30 14:30:53 -477.687962 0.4427 BFGS: 31 14:30:54 -477.707160 0.5967 BFGS: 32 14:30:54 -477.730785 0.7058 BFGS: 33 14:30:54 -477.748779 0.6614 BFGS: 34 14:30:54 -477.760271 0.3908 BFGS: 35 14:30:55 -477.764546 0.1649 BFGS: 36 14:30:55 -477.766264 0.1738 BFGS: 37 14:30:55 -477.768803 0.1207 BFGS: 38 14:30:55 -477.772611 0.8663 BFGS: 39 14:30:55 -477.779465 0.6469 BFGS: 40 14:30:55 -477.785449 0.6428 BFGS: 41 14:30:56 -477.791375 0.5307 BFGS: 42 14:30:56 -477.801301 0.4721 BFGS: 43 14:30:56 -477.812242 0.2880 BFGS: 44 14:30:56 -477.824970 0.2178 BFGS: 45 14:30:57 -477.837845 0.1678 BFGS: 46 14:30:57 -477.850839 0.2135 BFGS: 47 14:30:57 -477.864349 0.2261 BFGS: 48 14:30:57 -477.879306 0.3318 BFGS: 49 14:30:57 -477.896455 0.3134 BFGS: 50 14:30:57 -477.917172 0.6334 BFGS: 51 14:30:57 -477.939822 0.2245 BFGS: 52 14:30:57 -477.943371 1.7393 BFGS: 53 14:30:57 -477.956504 0.2678 BFGS: 54 14:30:57 -477.958472 0.1194 BFGS: 55 14:30:57 -477.957831 0.1180 BFGS: 56 14:30:57 -477.956643 0.0931 BFGS: 57 14:30:58 -477.955860 0.0358 BFGS: 58 14:30:58 -477.955641 0.0043 BFGS: 59 14:30:58 -477.955542 0.0033 BFGS: 60 14:30:58 -477.955431 0.0035 BFGS: 61 14:30:58 -477.955387 0.0010 BFGS: 62 14:30:58 -477.955379 0.0000 BFGS: 63 14:30:58 -477.955379 0.0000 BFGS: 64 14:30:58 -477.955378 0.0000 BFGS: 65 14:30:58 -477.955378 0.0000 BFGS: 66 14:30:58 -477.955378 0.0000 BFGS: 67 14:30:58 -477.955378 0.0000 BFGS: 68 14:30:58 -477.955378 0.0000 BFGS: 69 14:30:58 -477.955378 0.0000 Minimization converged after 69 steps. Maximum force component: 2.081909427871502e-09 eV/Angstrom Maximum stress component: 1.448822269286207e-12 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.58261329 0.71977992 0.20601643] [0.91738671 0.28022008 0.70601643] [0.41738671 0.21977992 0.29398357] [0.08261329 0.78022008 0.79398357] [0.20601643 0.58261329 0.71977992] [0.70601643 0.91738671 0.28022008] [0.29398357 0.41738671 0.21977992] [0.79398357 0.08261329 0.78022008] [0.71977992 0.20601643 0.58261329] [0.28022008 0.70601643 0.91738671] [0.21977992 0.29398357 0.41738671] [0.78022008 0.79398357 0.08261329] [0.41738671 0.28022008 0.79398357] [0.08261329 0.71977992 0.29398357] [0.58261329 0.78022008 0.70601643] [0.91738671 0.21977992 0.20601643] [0.79398357 0.41738671 0.28022008] [0.29398357 0.08261329 0.71977992] [0.70601643 0.58261329 0.78022008] [0.20601643 0.91738671 0.21977992] [0.28022008 0.79398357 0.41738671] [0.71977992 0.29398357 0.08261329] [0.78022008 0.70601643 0.58261329] [0.21977992 0.20601643 0.91738671] [0.71573981 0.54760538 0.08440965] [0.78426019 0.45239462 0.58440965] [0.28426019 0.04760538 0.41559035] [0.21573981 0.95239462 0.91559035] [0.08440965 0.71573981 0.54760538] [0.58440965 0.78426019 0.45239462] [0.41559035 0.28426019 0.04760538] [0.91559035 0.21573981 0.95239462] [0.54760538 0.08440965 0.71573981] [0.45239462 0.58440965 0.78426019] [0.04760538 0.41559035 0.28426019] [0.95239462 0.91559035 0.21573981] [0.28426019 0.45239462 0.91559035] [0.21573981 0.54760538 0.41559035] [0.71573981 0.95239462 0.58440965] [0.78426019 0.04760538 0.08440965] [0.91559035 0.28426019 0.45239462] [0.41559035 0.21573981 0.54760538] [0.58440965 0.71573981 0.95239462] [0.08440965 0.78426019 0.04760538] [0.45239462 0.91559035 0.28426019] [0.54760538 0.41559035 0.21573981] [0.95239462 0.58440965 0.71573981] [0.04760538 0.08440965 0.78426019] [0.66581884 0.69313306 0.08091628] [0.83418116 0.30686694 0.58091628] [0.33418116 0.19313306 0.41908372] [0.16581884 0.80686694 0.91908372] [0.08091628 0.66581884 0.69313306] [0.58091628 0.83418116 0.30686694] [0.41908372 0.33418116 0.19313306] [0.91908372 0.16581884 0.80686694] [0.69313306 0.08091628 0.66581884] [0.30686694 0.58091628 0.83418116] [0.19313306 0.41908372 0.33418116] [0.80686694 0.91908372 0.16581884] [0.33418116 0.30686694 0.91908372] [0.16581884 0.69313306 0.41908372] [0.66581884 0.80686694 0.58091628] [0.83418116 0.19313306 0.08091628] [0.91908372 0.33418116 0.30686694] [0.41908372 0.16581884 0.69313306] [0.58091628 0.66581884 0.80686694] [0.08091628 0.83418116 0.19313306] [0.30686694 0.91908372 0.33418116] [0.69313306 0.41908372 0.16581884] [0.80686694 0.58091628 0.66581884] [0.19313306 0.08091628 0.83418116]] cellpar = Cell([[10.491727655159018, 1.9895042351754e-34, 0.0], [-9.534133218420418e-35, 10.491727655159018, 0.0], [0.0, 0.0, 10.491727655159018]]) forces = [[-4.48649868e-12 -7.08083670e-11 6.24798422e-11] [ 4.48649868e-12 7.08083670e-11 6.24798422e-11] [ 4.48649868e-12 -7.08083670e-11 -6.24798422e-11] [-4.48649868e-12 7.08083670e-11 -6.24798422e-11] [ 6.24798422e-11 -4.48649868e-12 -7.08083670e-11] [ 6.24798422e-11 4.48649868e-12 7.08083670e-11] [-6.24798422e-11 4.48649868e-12 -7.08083670e-11] [-6.24798422e-11 -4.48649868e-12 7.08083670e-11] [-7.08083670e-11 6.24798422e-11 -4.48649868e-12] [ 7.08083670e-11 6.24798422e-11 4.48649868e-12] [-7.08083670e-11 -6.24798422e-11 4.48649868e-12] [ 7.08083670e-11 -6.24798422e-11 -4.48649868e-12] [ 4.48649868e-12 7.08083670e-11 -6.24798422e-11] [-4.48649868e-12 -7.08083670e-11 -6.24798422e-11] [-4.48649868e-12 7.08083670e-11 6.24798422e-11] [ 4.48649868e-12 -7.08083670e-11 6.24798422e-11] [-6.24798422e-11 4.48649868e-12 7.08083670e-11] [-6.24798422e-11 -4.48649868e-12 -7.08083670e-11] [ 6.24798422e-11 -4.48649868e-12 7.08083670e-11] [ 6.24798422e-11 4.48649868e-12 -7.08083670e-11] [ 7.08083670e-11 -6.24798422e-11 4.48649868e-12] [-7.08083670e-11 -6.24798422e-11 -4.48649868e-12] [ 7.08083670e-11 6.24798422e-11 -4.48649868e-12] [-7.08083670e-11 6.24798422e-11 4.48649868e-12] [-8.95712657e-12 9.39649878e-11 -1.61032591e-10] [ 8.95712657e-12 -9.39649878e-11 -1.61032591e-10] [ 8.95712657e-12 9.39649878e-11 1.61032591e-10] [-8.95712657e-12 -9.39649878e-11 1.61032591e-10] [-1.61032591e-10 -8.95712657e-12 9.39649878e-11] [-1.61032591e-10 8.95712657e-12 -9.39649878e-11] [ 1.61032591e-10 8.95712657e-12 9.39649878e-11] [ 1.61032591e-10 -8.95712657e-12 -9.39649878e-11] [ 9.39649878e-11 -1.61032591e-10 -8.95712657e-12] [-9.39649878e-11 -1.61032591e-10 8.95712657e-12] [ 9.39649878e-11 1.61032591e-10 8.95712657e-12] [-9.39649878e-11 1.61032591e-10 -8.95712657e-12] [ 8.95712657e-12 -9.39649878e-11 1.61032591e-10] [-8.95712657e-12 9.39649878e-11 1.61032591e-10] [-8.95712657e-12 -9.39649878e-11 -1.61032591e-10] [ 8.95712657e-12 9.39649878e-11 -1.61032591e-10] [ 1.61032591e-10 8.95712657e-12 -9.39649878e-11] [ 1.61032591e-10 -8.95712657e-12 9.39649878e-11] [-1.61032591e-10 -8.95712657e-12 -9.39649878e-11] [-1.61032591e-10 8.95712657e-12 9.39649878e-11] [-9.39649878e-11 1.61032591e-10 8.95712657e-12] [ 9.39649878e-11 1.61032591e-10 -8.95712657e-12] [-9.39649878e-11 -1.61032591e-10 -8.95712657e-12] [ 9.39649878e-11 -1.61032591e-10 8.95712657e-12] [ 4.04334647e-10 2.08190943e-09 1.61807296e-09] [-4.04334647e-10 -2.08190943e-09 1.61807296e-09] [-4.04334647e-10 2.08190943e-09 -1.61807296e-09] [ 4.04334647e-10 -2.08190943e-09 -1.61807296e-09] [ 1.61807296e-09 4.04334647e-10 2.08190943e-09] [ 1.61807296e-09 -4.04334647e-10 -2.08190943e-09] [-1.61807296e-09 -4.04334647e-10 2.08190943e-09] [-1.61807296e-09 4.04334647e-10 -2.08190943e-09] [ 2.08190943e-09 1.61807296e-09 4.04334647e-10] [-2.08190943e-09 1.61807296e-09 -4.04334647e-10] [ 2.08190943e-09 -1.61807296e-09 -4.04334647e-10] [-2.08190943e-09 -1.61807296e-09 4.04334647e-10] [-4.04334647e-10 -2.08190943e-09 -1.61807296e-09] [ 4.04334647e-10 2.08190943e-09 -1.61807296e-09] [ 4.04334647e-10 -2.08190943e-09 1.61807296e-09] [-4.04334647e-10 2.08190943e-09 1.61807296e-09] [-1.61807296e-09 -4.04334647e-10 -2.08190943e-09] [-1.61807296e-09 4.04334647e-10 2.08190943e-09] [ 1.61807296e-09 4.04334647e-10 -2.08190943e-09] [ 1.61807296e-09 -4.04334647e-10 2.08190943e-09] [-2.08190943e-09 -1.61807296e-09 -4.04334647e-10] [ 2.08190943e-09 -1.61807296e-09 4.04334647e-10] [-2.08190943e-09 1.61807296e-09 4.04334647e-10] [ 2.08190943e-09 1.61807296e-09 -4.04334647e-10]] stress = [ 1.44882227e-12 1.44882227e-12 1.44882227e-12 0.00000000e+00 0.00000000e+00 -6.11540363e-31] energy per atom = -6.542256040658668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0