element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] 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 = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 17:25:33 -240.019831 17.688280 BFGS: 1 17:25:33 -239.487883 141.026505 BFGS: 2 17:25:34 -255.653979 98.914172 BFGS: 3 17:25:35 -274.021489 39.316479 BFGS: 4 17:25:36 -285.397181 21.700237 BFGS: 5 17:25:36 -290.015910 11.868587 BFGS: 6 17:25:37 -291.881957 7.887651 BFGS: 7 17:25:37 -292.240597 7.048905 BFGS: 8 17:25:38 -292.618997 6.174051 BFGS: 9 17:25:38 -292.820729 5.282649 BFGS: 10 17:25:39 -292.912146 4.263673 BFGS: 11 17:25:39 -292.963847 3.536381 BFGS: 12 17:25:39 -293.023392 2.697992 BFGS: 13 17:25:40 -293.063308 1.730976 BFGS: 14 17:25:40 -293.084599 1.456014 BFGS: 15 17:25:40 -293.127257 1.376336 BFGS: 16 17:25:41 -293.162807 1.661243 BFGS: 17 17:25:41 -293.198441 1.907267 BFGS: 18 17:25:42 -293.226466 1.737636 BFGS: 19 17:25:42 -293.251534 1.331992 BFGS: 20 17:25:43 -293.274757 0.824231 BFGS: 21 17:25:43 -293.296001 0.354229 BFGS: 22 17:25:43 -293.313986 0.555716 BFGS: 23 17:25:44 -293.326422 1.227184 BFGS: 24 17:25:44 -293.331647 1.577022 BFGS: 25 17:25:45 -293.336919 1.659335 BFGS: 26 17:25:45 -293.351090 1.572663 BFGS: 27 17:25:45 -293.369375 1.343795 BFGS: 28 17:25:46 -293.387133 1.129082 BFGS: 29 17:25:46 -293.404405 0.948433 BFGS: 30 17:25:46 -293.421032 0.788594 BFGS: 31 17:25:47 -293.436748 0.643499 BFGS: 32 17:25:47 -293.451290 0.508415 BFGS: 33 17:25:48 -293.464395 0.382964 BFGS: 34 17:25:48 -293.475837 0.272107 BFGS: 35 17:25:48 -293.485420 0.196099 BFGS: 36 17:25:49 -293.492986 0.198030 BFGS: 37 17:25:50 -293.498397 0.278076 BFGS: 38 17:25:51 -293.501329 0.397425 BFGS: 39 17:25:52 -293.501500 0.389557 BFGS: 40 17:25:53 -293.501918 0.438107 BFGS: 41 17:25:54 -293.502334 0.475883 BFGS: 42 17:25:55 -293.503319 0.515071 BFGS: 43 17:25:56 -293.504775 0.500778 BFGS: 44 17:25:57 -293.507654 0.375132 BFGS: 45 17:25:58 -293.509618 0.158075 BFGS: 46 17:25:58 -293.510749 0.027714 BFGS: 47 17:25:59 -293.510947 0.013521 BFGS: 48 17:25:59 -293.510960 0.007636 BFGS: 49 17:26:01 -293.510954 0.002480 BFGS: 50 17:26:02 -293.510948 0.000449 BFGS: 51 17:26:02 -293.510947 0.000098 BFGS: 52 17:26:03 -293.510946 0.000029 BFGS: 53 17:26:04 -293.510946 0.000006 BFGS: 54 17:26:04 -293.510946 0.000001 BFGS: 55 17:26:05 -293.510946 0.000000 BFGS: 56 17:26:05 -293.510946 0.000000 BFGS: 57 17:26:06 -293.510946 0.000000 BFGS: 58 17:26:07 -293.510946 0.000000 Minimization converged after 58 steps. Maximum force component: 2.98540900901066e-09 eV/Angstrom Maximum stress component: 1.630182132781947e-10 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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.30111783e-01 0.00000000e+00 0.00000000e+00] [7.69888217e-01 1.49560497e-33 2.50906054e-32] [0.00000000e+00 2.30111783e-01 0.00000000e+00] [0.00000000e+00 7.69888217e-01 0.00000000e+00] [2.69888217e-01 5.00000000e-01 5.00000000e-01] [7.30111783e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.69888217e-01 5.00000000e-01] [5.00000000e-01 7.30111783e-01 5.00000000e-01] [8.60603065e-01 5.97901828e-01 9.10651823e-01] [1.39396935e-01 4.02098172e-01 9.10651823e-01] [4.02098172e-01 8.60603065e-01 9.10651823e-01] [5.97901828e-01 1.39396935e-01 9.10651823e-01] [1.39396935e-01 5.97901828e-01 8.93481773e-02] [8.60603065e-01 4.02098172e-01 8.93481773e-02] [5.97901828e-01 8.60603065e-01 8.93481773e-02] [4.02098172e-01 1.39396935e-01 8.93481773e-02] [6.39396935e-01 9.02098172e-01 5.89348177e-01] [3.60603065e-01 9.79018276e-02 5.89348177e-01] [9.79018276e-02 6.39396935e-01 5.89348177e-01] [9.02098172e-01 3.60603065e-01 5.89348177e-01] [3.60603065e-01 9.02098172e-01 4.10651823e-01] [6.39396935e-01 9.79018276e-02 4.10651823e-01] [9.02098172e-01 6.39396935e-01 4.10651823e-01] [9.79018276e-02 3.60603065e-01 4.10651823e-01] [7.99365270e-01 6.17447102e-01 6.31319005e-01] [2.00634730e-01 3.82552898e-01 6.31319005e-01] [3.82552898e-01 7.99365270e-01 6.31319005e-01] [6.17447102e-01 2.00634730e-01 6.31319005e-01] [2.00634730e-01 6.17447102e-01 3.68680995e-01] [7.99365270e-01 3.82552898e-01 3.68680995e-01] [6.17447102e-01 7.99365270e-01 3.68680995e-01] [3.82552898e-01 2.00634730e-01 3.68680995e-01] [7.00634730e-01 8.82552898e-01 8.68680995e-01] [2.99365270e-01 1.17447102e-01 8.68680995e-01] [1.17447102e-01 7.00634730e-01 8.68680995e-01] [8.82552898e-01 2.99365270e-01 8.68680995e-01] [2.99365270e-01 8.82552898e-01 1.31319005e-01] [7.00634730e-01 1.17447102e-01 1.31319005e-01] [8.82552898e-01 7.00634730e-01 1.31319005e-01] [1.17447102e-01 2.99365270e-01 1.31319005e-01]] cellpar = Cell([[11.186219278677285, -1.2617587587178683e-34, -2.4001528371920043e-36], [6.62641548025593e-35, 11.1862192786773, -6.721300117649499e-19], [-5.529373668326177e-37, -3.0902286735319257e-19, 5.340918108218491]]) forces = [[ 1.97665912e-27 5.64759748e-28 -2.15717964e-27] [-5.64759748e-28 5.64759748e-28 -1.61788473e-27] [ 1.12951950e-27 -2.82379874e-28 -1.88753219e-27] [-6.30014290e-63 -1.12951950e-27 -3.77506438e-27] [-2.82379874e-27 1.12951950e-27 -3.50541692e-27] [-2.11784906e-27 -3.31796352e-27 9.43766095e-28] [-9.88329559e-28 -4.94164780e-28 -9.43766095e-28] [ 1.03156166e-62 1.69427924e-27 -2.69647456e-27] [-1.25750946e-09 -2.20609277e-30 -1.05331037e-30] [ 1.25750946e-09 2.20609277e-30 -5.26655187e-31] [ 4.41218553e-30 -1.25750946e-09 7.55581331e-29] [ 7.44914784e-45 1.25750946e-09 -7.45048227e-29] [ 1.25750946e-09 4.41218553e-30 1.05331037e-30] [-1.25750946e-09 -3.17125835e-30 1.05331037e-30] [ 4.41218553e-30 1.25750946e-09 -7.55581331e-29] [-7.44914784e-45 -1.25750946e-09 7.45048227e-29] [-8.94637370e-10 -8.79116482e-10 -4.23757350e-10] [ 8.94637370e-10 8.79116482e-10 -4.23757350e-10] [ 8.79116482e-10 -8.94637370e-10 -4.23757350e-10] [-8.79116482e-10 8.94637370e-10 -4.23757350e-10] [ 8.94637370e-10 -8.79116482e-10 4.23757350e-10] [-8.94637370e-10 8.79116482e-10 4.23757350e-10] [-8.79116482e-10 -8.94637370e-10 4.23757350e-10] [ 8.79116482e-10 8.94637370e-10 4.23757350e-10] [ 8.94637370e-10 8.79116482e-10 4.23757350e-10] [-8.94637370e-10 -8.79116482e-10 4.23757350e-10] [-8.79116482e-10 8.94637370e-10 4.23757350e-10] [ 8.79116482e-10 -8.94637370e-10 4.23757350e-10] [-8.94637370e-10 8.79116482e-10 -4.23757350e-10] [ 8.94637370e-10 -8.79116482e-10 -4.23757350e-10] [ 8.79116482e-10 8.94637370e-10 -4.23757350e-10] [-8.79116482e-10 -8.94637370e-10 -4.23757350e-10] [ 2.98540901e-09 1.50550130e-09 1.45098279e-09] [-2.98540901e-09 -1.50550130e-09 1.45098279e-09] [-1.50550130e-09 2.98540901e-09 1.45098279e-09] [ 1.50550130e-09 -2.98540901e-09 1.45098279e-09] [-2.98540901e-09 1.50550130e-09 -1.45098279e-09] [ 2.98540901e-09 -1.50550130e-09 -1.45098279e-09] [ 1.50550130e-09 2.98540901e-09 -1.45098279e-09] [-1.50550130e-09 -2.98540901e-09 -1.45098279e-09] [-2.98540901e-09 -1.50550130e-09 -1.45098279e-09] [ 2.98540901e-09 1.50550130e-09 -1.45098279e-09] [ 1.50550130e-09 -2.98540901e-09 -1.45098279e-09] [-1.50550130e-09 2.98540901e-09 -1.45098279e-09] [ 2.98540901e-09 -1.50550130e-09 1.45098279e-09] [-2.98540901e-09 1.50550130e-09 1.45098279e-09] [-1.50550130e-09 -2.98540901e-09 1.45098279e-09] [ 1.50550130e-09 2.98540901e-09 1.45098279e-09]] stress = [-4.79692253e-11 -4.79692253e-11 1.63018213e-10 -2.20231619e-27 -8.81352984e-48 -7.55813963e-62] energy per atom = -6.018798267703887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0