element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i Parameter names: ['a', 'c/a', 'x2', '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: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] 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 = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 16:31:30 -187.330790 6.033628 BFGS: 1 16:31:31 -191.319232 4.497892 BFGS: 2 16:31:31 -193.404070 3.380151 BFGS: 3 16:31:32 -194.700841 2.250169 BFGS: 4 16:31:32 -195.471649 1.116191 BFGS: 5 16:31:32 -195.784504 0.263533 BFGS: 6 16:31:32 -195.800341 0.218571 BFGS: 7 16:31:32 -195.811542 0.201913 BFGS: 8 16:31:32 -195.819839 0.200676 BFGS: 9 16:31:32 -195.824855 0.209746 BFGS: 10 16:31:32 -195.837174 0.228441 BFGS: 11 16:31:32 -195.851972 0.231523 BFGS: 12 16:31:32 -195.868548 0.214125 BFGS: 13 16:31:32 -195.885237 0.195750 BFGS: 14 16:31:32 -195.901144 0.198957 BFGS: 15 16:31:32 -195.913663 0.246591 BFGS: 16 16:31:33 -195.923438 0.189297 BFGS: 17 16:31:33 -195.927854 0.142080 BFGS: 18 16:31:33 -195.929663 0.137525 BFGS: 19 16:31:33 -195.930810 0.116829 BFGS: 20 16:31:33 -195.931421 0.103442 BFGS: 21 16:31:33 -195.932415 0.088668 BFGS: 22 16:31:33 -195.934125 0.075636 BFGS: 23 16:31:33 -195.937453 0.121944 BFGS: 24 16:31:33 -195.942726 0.148652 BFGS: 25 16:31:33 -195.947876 0.123861 BFGS: 26 16:31:33 -195.951253 0.049381 BFGS: 27 16:31:33 -195.951604 0.010840 BFGS: 28 16:31:33 -195.951509 0.002086 BFGS: 29 16:31:33 -195.951491 0.000658 BFGS: 30 16:31:33 -195.951492 0.000138 BFGS: 31 16:31:33 -195.951494 0.000012 BFGS: 32 16:31:33 -195.951494 0.000003 BFGS: 33 16:31:33 -195.951494 0.000001 BFGS: 34 16:31:33 -195.951494 0.000000 BFGS: 35 16:31:33 -195.951494 0.000000 BFGS: 36 16:31:33 -195.951494 0.000000 Minimization converged after 36 steps. Maximum force component: 1.4109171080243733e-09 eV/Angstrom Maximum stress component: 4.1295374273880497e-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 = [[5.00000000e-01 1.18899803e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.18892693e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.98310552e-01 4.01689448e-01 2.50000000e-01] [5.98310552e-01 1.96621104e-01 2.50000000e-01] [8.03378896e-01 4.01689448e-01 2.50000000e-01] [4.01689448e-01 5.98310552e-01 7.50000000e-01] [4.01689448e-01 8.03378896e-01 7.50000000e-01] [1.96621104e-01 5.98310552e-01 7.50000000e-01] [4.03035860e-01 5.96964140e-01 2.50000000e-01] [4.03035860e-01 8.06071721e-01 2.50000000e-01] [1.93928279e-01 5.96964140e-01 2.50000000e-01] [5.96964140e-01 4.03035860e-01 7.50000000e-01] [5.96964140e-01 1.93928279e-01 7.50000000e-01] [8.06071721e-01 4.03035860e-01 7.50000000e-01] [7.91773799e-01 2.08226201e-01 2.50000000e-01] [7.91773799e-01 5.83547597e-01 2.50000000e-01] [4.16452403e-01 2.08226201e-01 2.50000000e-01] [2.08226201e-01 7.91773799e-01 7.50000000e-01] [2.08226201e-01 4.16452403e-01 7.50000000e-01] [5.83547597e-01 7.91773799e-01 7.50000000e-01] [8.63320441e-01 4.98350880e-01 4.91763085e-01] [5.01649120e-01 3.64969561e-01 4.91763085e-01] [6.35030439e-01 1.36679559e-01 4.91763085e-01] [5.01649120e-01 1.36679559e-01 8.23691499e-03] [6.35030439e-01 4.98350880e-01 8.23691499e-03] [8.63320441e-01 3.64969561e-01 8.23691499e-03] [1.36679559e-01 5.01649120e-01 5.08236915e-01] [4.98350880e-01 6.35030439e-01 5.08236915e-01] [3.64969561e-01 8.63320441e-01 5.08236915e-01] [4.98350880e-01 8.63320441e-01 9.91763085e-01] [3.64969561e-01 5.01649120e-01 9.91763085e-01] [1.36679559e-01 6.35030439e-01 9.91763085e-01]] cellpar = Cell([[12.157438380677997, -5.484039108488945e-19, -3.852399914017383e-37], [-6.078719190338998, 10.528650482611091, -3.9493636806257995e-37], [-2.762574592715629e-37, 1.4970694088868636e-37, 5.125809312616107]]) 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] [-3.00420172e-10 1.73447667e-10 -2.22395282e-28] [ 4.27613948e-26 -3.46895334e-10 8.62624123e-29] [ 3.00420172e-10 1.73447667e-10 1.73872675e-28] [ 3.00420172e-10 -1.73447667e-10 2.22058319e-28] [-3.47859270e-27 3.46895334e-10 -8.62624123e-29] [-3.00420172e-10 -1.73447667e-10 -1.75220525e-28] [-3.86857113e-10 2.23352059e-10 1.48263521e-29] [-5.52205527e-27 -4.46704117e-10 -5.39140077e-30] [ 3.86857113e-10 2.23352059e-10 -1.34785019e-29] [ 3.86857113e-10 -2.23352059e-10 -2.02177529e-29] [-4.61767330e-26 4.46704117e-10 5.39140077e-30] [-3.86857113e-10 -2.23352059e-10 8.76102624e-30] [-7.90609061e-10 4.56458354e-10 -2.69570038e-30] [-1.15941521e-26 -9.12916708e-10 -6.04426570e-30] [ 7.90609061e-10 4.56458354e-10 -2.69570038e-30] [ 7.90609061e-10 -4.56458354e-10 2.69570038e-30] [ 1.15941521e-26 9.12916708e-10 5.39140077e-30] [-7.90609061e-10 -4.56458354e-10 2.19025656e-30] [-3.35419745e-10 1.41091711e-09 -6.26950364e-11] [-1.05418019e-09 -9.95940574e-10 -6.26950364e-11] [ 1.38959993e-09 -4.14976534e-10 -6.26950364e-11] [-1.38959993e-09 -4.14976534e-10 6.26950364e-11] [ 3.35419745e-10 1.41091711e-09 6.26950364e-11] [ 1.05418019e-09 -9.95940574e-10 6.26950364e-11] [ 3.35419745e-10 -1.41091711e-09 6.26950364e-11] [ 1.05418019e-09 9.95940574e-10 6.26950364e-11] [-1.38959993e-09 4.14976534e-10 6.26950364e-11] [ 1.38959993e-09 4.14976534e-10 -6.26950364e-11] [-3.35419745e-10 -1.41091711e-09 -6.26950364e-11] [-1.05418019e-09 9.95940574e-10 -6.26950364e-11]] stress = [-8.11968482e-12 -8.11968482e-12 -4.12953743e-11 1.94896489e-31 2.70056497e-31 1.55635205e-28] energy per atom = -5.347083951861844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0