element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 16:33:38 -138.731522 0.449683 BFGS: 1 16:33:38 -138.790493 0.224256 BFGS: 2 16:33:38 -138.807265 0.104465 BFGS: 3 16:33:38 -138.810825 0.090498 BFGS: 4 16:33:38 -138.814191 0.075807 BFGS: 5 16:33:38 -138.815424 0.077603 BFGS: 6 16:33:39 -138.817759 0.081408 BFGS: 7 16:33:39 -138.821228 0.097681 BFGS: 8 16:33:40 -138.826059 0.104260 BFGS: 9 16:33:40 -138.829507 0.069909 BFGS: 10 16:33:41 -138.830733 0.058915 BFGS: 11 16:33:41 -138.831499 0.051950 BFGS: 12 16:33:42 -138.832855 0.066472 BFGS: 13 16:33:42 -138.834879 0.083912 BFGS: 14 16:33:43 -138.837505 0.067867 BFGS: 15 16:33:44 -138.839570 0.054904 BFGS: 16 16:33:44 -138.840853 0.040084 BFGS: 17 16:33:44 -138.842013 0.055282 BFGS: 18 16:33:45 -138.843618 0.073324 BFGS: 19 16:33:45 -138.845036 0.058129 BFGS: 20 16:33:46 -138.845618 0.020765 BFGS: 21 16:33:46 -138.845793 0.018895 BFGS: 22 16:33:47 -138.845903 0.014817 BFGS: 23 16:33:47 -138.846045 0.019821 BFGS: 24 16:33:47 -138.846201 0.016914 BFGS: 25 16:33:48 -138.846327 0.017215 BFGS: 26 16:33:48 -138.846438 0.019728 BFGS: 27 16:33:48 -138.846583 0.018590 BFGS: 28 16:33:49 -138.846779 0.016849 BFGS: 29 16:33:49 -138.846973 0.016559 BFGS: 30 16:33:49 -138.847087 0.012034 BFGS: 31 16:33:50 -138.847130 0.007493 BFGS: 32 16:33:50 -138.847150 0.005252 BFGS: 33 16:33:51 -138.847173 0.007477 BFGS: 34 16:33:51 -138.847215 0.010645 BFGS: 35 16:33:52 -138.847292 0.014505 BFGS: 36 16:33:52 -138.847420 0.020536 BFGS: 37 16:33:52 -138.847557 0.019028 BFGS: 38 16:33:53 -138.847624 0.009209 BFGS: 39 16:33:53 -138.847630 0.003066 BFGS: 40 16:33:54 -138.847629 0.003074 BFGS: 41 16:33:54 -138.847628 0.003078 BFGS: 42 16:33:54 -138.847628 0.003089 BFGS: 43 16:33:54 -138.847628 0.003102 BFGS: 44 16:33:55 -138.847631 0.003111 BFGS: 45 16:33:55 -138.847639 0.004758 BFGS: 46 16:33:55 -138.847664 0.007899 BFGS: 47 16:33:56 -138.847723 0.011518 BFGS: 48 16:33:56 -138.847824 0.013191 BFGS: 49 16:33:57 -138.847933 0.010848 BFGS: 50 16:33:57 -138.848018 0.003971 BFGS: 51 16:33:57 -138.848033 0.001000 BFGS: 52 16:33:58 -138.848035 0.000064 BFGS: 53 16:33:58 -138.848035 0.000021 BFGS: 54 16:33:58 -138.848035 0.000003 BFGS: 55 16:33:59 -138.848035 0.000001 BFGS: 56 16:33:59 -138.848035 0.000000 BFGS: 57 16:33:59 -138.848035 0.000000 BFGS: 58 16:34:00 -138.848035 0.000000 Minimization converged after 58 steps. Maximum force component: 1.0124657300866196e-09 eV/Angstrom Maximum stress component: 4.1270124015336953e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.67785474e-01 0.00000000e+00 6.97864862e-01] [1.00000000e+00 6.67785474e-01 6.97864862e-01] [3.32214526e-01 3.32214526e-01 6.97864862e-01] [3.32214526e-01 9.71633945e-33 1.97864862e-01] [1.00000000e+00 3.32214526e-01 1.97864862e-01] [6.67785474e-01 6.67785474e-01 1.97864862e-01] [5.49126962e-01 0.00000000e+00 5.07978785e-01] [1.00000000e+00 5.49126962e-01 5.07978785e-01] [4.50873038e-01 4.50873038e-01 5.07978785e-01] [4.50873038e-01 7.04797603e-33 7.97878465e-03] [1.00000000e+00 4.50873038e-01 7.97878465e-03] [5.49126962e-01 5.49126962e-01 7.97878465e-03] [7.88214843e-01 1.22959555e-01 9.78224665e-01] [8.77040445e-01 6.65255288e-01 9.78224665e-01] [3.34744712e-01 2.11785157e-01 9.78224665e-01] [2.11785157e-01 8.77040445e-01 4.78224665e-01] [1.22959555e-01 3.34744712e-01 4.78224665e-01] [6.65255288e-01 7.88214843e-01 4.78224665e-01] [8.77040445e-01 2.11785157e-01 4.78224665e-01] [3.34744712e-01 1.22959555e-01 4.78224665e-01] [7.88214843e-01 6.65255288e-01 4.78224665e-01] [1.22959555e-01 7.88214843e-01 9.78224665e-01] [6.65255288e-01 8.77040445e-01 9.78224665e-01] [2.11785157e-01 3.34744712e-01 9.78224665e-01] [6.73904772e-01 2.34930729e-33 5.55430294e-01] [1.00000000e+00 6.73904772e-01 5.55430294e-01] [3.26095228e-01 3.26095228e-01 5.55430294e-01] [3.26095228e-01 0.00000000e+00 5.54302937e-02] [1.00000000e+00 3.26095228e-01 5.54302937e-02] [6.73904772e-01 6.73904772e-01 5.54302937e-02] [3.39863981e-01 8.35314297e-33 4.32276730e-01] [1.00000000e+00 3.39863981e-01 4.32276730e-01] [6.60136019e-01 6.60136019e-01 4.32276730e-01] [6.60136019e-01 0.00000000e+00 9.32276730e-01] [1.00000000e+00 6.60136019e-01 9.32276730e-01] [3.39863981e-01 3.39863981e-01 9.32276730e-01]] cellpar = Cell([[7.66746307276003, 1.998161022879978e-18, -4.898703746476289e-37], [-3.833731536380015, 6.640217803589277, -2.185048937642961e-37], [-3.804210605680967e-37, 2.168666157809711e-37, 7.1512574490903535]]) forces = [[ 8.76628369e-10 2.28560786e-28 1.77332558e-10] [-4.38314184e-10 7.59182437e-10 1.77332558e-10] [-4.38314184e-10 -7.59182437e-10 1.77332558e-10] [-8.76628369e-10 -2.28560786e-28 1.77332558e-10] [ 4.38314184e-10 -7.59182437e-10 1.77332558e-10] [ 4.38314184e-10 7.59182437e-10 1.77332558e-10] [-6.42929983e-10 -1.67549243e-28 -7.53479718e-11] [ 3.21464992e-10 -5.56793698e-10 -7.53479718e-11] [ 3.21464992e-10 5.56793698e-10 -7.53479718e-11] [ 6.42929983e-10 1.67467396e-28 -7.53479718e-11] [-3.21464992e-10 5.56793698e-10 -7.53479718e-11] [-3.21464992e-10 -5.56793698e-10 -7.53479718e-11] [ 2.49586772e-12 -3.40771491e-10 -7.12003306e-10] [ 2.93868834e-10 1.72547230e-10 -7.12003306e-10] [-2.96364702e-10 1.68224261e-10 -7.12003306e-10] [-2.49586772e-12 3.40771491e-10 -7.12003306e-10] [-2.93868834e-10 -1.72547230e-10 -7.12003306e-10] [ 2.96364702e-10 -1.68224261e-10 -7.12003306e-10] [ 2.96364702e-10 1.68224261e-10 -7.12003306e-10] [-2.49586772e-12 -3.40771491e-10 -7.12003306e-10] [-2.93868834e-10 1.72547230e-10 -7.12003306e-10] [-2.96364702e-10 -1.68224261e-10 -7.12003306e-10] [ 2.49586772e-12 3.40771491e-10 -7.12003306e-10] [ 2.93868834e-10 -1.72547230e-10 -7.12003306e-10] [-1.01246573e-09 -2.63851229e-28 4.13863912e-10] [ 5.06232865e-10 -8.76821043e-10 4.13863912e-10] [ 5.06232865e-10 8.76821043e-10 4.13863912e-10] [ 1.01246573e-09 2.64669700e-28 4.13863912e-10] [-5.06232865e-10 8.76821043e-10 4.13863912e-10] [-5.06232865e-10 -8.76821043e-10 4.13863912e-10] [ 9.38800400e-10 2.42907781e-28 9.08155813e-10] [-4.69400200e-10 8.13024995e-10 9.08155813e-10] [-4.69400200e-10 -8.13024995e-10 9.08155813e-10] [-9.38800400e-10 -2.42907781e-28 9.08155813e-10] [ 4.69400200e-10 -8.13024995e-10 9.08155813e-10] [ 4.69400200e-10 8.13024995e-10 9.08155813e-10]] stress = [ 4.12701240e-11 4.12701240e-11 3.06148409e-11 -1.38437724e-33 2.39781171e-33 -3.33326107e-28] energy per atom = -3.8206724368143714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0