element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k 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: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] 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 = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 18:37:11 -249.396161 19.2512 BFGS: 1 18:37:12 -262.326229 10.0428 BFGS: 2 18:37:12 -265.296288 6.5849 BFGS: 3 18:37:12 -268.396286 2.4794 BFGS: 4 18:37:12 -269.627959 1.8010 BFGS: 5 18:37:12 -270.372604 1.2101 BFGS: 6 18:37:12 -271.008037 1.1433 BFGS: 7 18:37:12 -271.450835 0.9648 BFGS: 8 18:37:12 -271.664637 0.9693 BFGS: 9 18:37:12 -271.788224 0.9667 BFGS: 10 18:37:12 -271.896082 0.9449 BFGS: 11 18:37:12 -271.989683 0.8811 BFGS: 12 18:37:12 -272.048835 0.7763 BFGS: 13 18:37:12 -272.085954 0.6981 BFGS: 14 18:37:12 -272.127366 0.6523 BFGS: 15 18:37:12 -272.169419 0.6140 BFGS: 16 18:37:12 -272.214095 0.5813 BFGS: 17 18:37:12 -272.258032 0.5583 BFGS: 18 18:37:12 -272.301240 0.5396 BFGS: 19 18:37:12 -272.342943 0.5136 BFGS: 20 18:37:12 -272.385130 0.4989 BFGS: 21 18:37:13 -272.425792 0.4809 BFGS: 22 18:37:13 -272.465387 0.4625 BFGS: 23 18:37:13 -272.504272 0.4438 BFGS: 24 18:37:13 -272.541682 0.4298 BFGS: 25 18:37:13 -272.577902 0.4228 BFGS: 26 18:37:13 -272.612869 0.4143 BFGS: 27 18:37:13 -272.646524 0.4044 BFGS: 28 18:37:13 -272.678811 0.3931 BFGS: 29 18:37:13 -272.709675 0.3805 BFGS: 30 18:37:13 -272.739066 0.3666 BFGS: 31 18:37:13 -272.766938 0.3516 BFGS: 32 18:37:13 -272.793244 0.3355 BFGS: 33 18:37:13 -272.817942 0.3182 BFGS: 34 18:37:13 -272.840991 0.3000 BFGS: 35 18:37:13 -272.862350 0.2807 BFGS: 36 18:37:13 -272.881980 0.2604 BFGS: 37 18:37:13 -272.899843 0.2391 BFGS: 38 18:37:13 -272.915902 0.2169 BFGS: 39 18:37:13 -272.930118 0.1937 BFGS: 40 18:37:13 -272.942452 0.1695 BFGS: 41 18:37:14 -272.952863 0.1442 BFGS: 42 18:37:14 -272.961307 0.1177 BFGS: 43 18:37:14 -272.967736 0.0899 BFGS: 44 18:37:14 -272.972093 0.0623 BFGS: 45 18:37:14 -272.975808 0.0597 BFGS: 46 18:37:14 -272.977518 0.0533 BFGS: 47 18:37:14 -272.977810 0.0568 BFGS: 48 18:37:14 -272.978280 0.0503 BFGS: 49 18:37:14 -272.979704 0.0453 BFGS: 50 18:37:14 -272.981529 0.0513 BFGS: 51 18:37:14 -272.981970 0.0584 BFGS: 52 18:37:14 -272.982467 0.0640 BFGS: 53 18:37:14 -272.982602 0.0642 BFGS: 54 18:37:14 -272.982741 0.0624 BFGS: 55 18:37:14 -272.982814 0.0622 BFGS: 56 18:37:14 -272.982975 0.0596 BFGS: 57 18:37:14 -272.983073 0.0577 BFGS: 58 18:37:14 -272.983585 0.0591 BFGS: 59 18:37:14 -272.984097 0.0750 BFGS: 60 18:37:14 -272.985046 0.0928 BFGS: 61 18:37:15 -272.986373 0.1015 BFGS: 62 18:37:15 -272.988217 0.0911 BFGS: 63 18:37:15 -272.989723 0.0545 BFGS: 64 18:37:15 -272.990288 0.0326 BFGS: 65 18:37:15 -272.990706 0.0210 BFGS: 66 18:37:15 -272.990396 0.0302 BFGS: 67 18:37:15 -272.990741 0.0144 BFGS: 68 18:37:15 -272.990921 0.0071 BFGS: 69 18:37:15 -272.991003 0.0013 BFGS: 70 18:37:15 -272.990985 0.0008 BFGS: 71 18:37:15 -272.990974 0.0004 BFGS: 72 18:37:15 -272.990973 0.0002 BFGS: 73 18:37:15 -272.990973 0.0001 BFGS: 74 18:37:15 -272.990974 0.0000 BFGS: 75 18:37:15 -272.990974 0.0000 BFGS: 76 18:37:15 -272.990974 0.0000 BFGS: 77 18:37:15 -272.990974 0.0000 BFGS: 78 18:37:15 -272.990974 0.0000 Minimization converged after 78 steps. Maximum force component: 2.2900650691274947e-09 eV/Angstrom Maximum stress component: 5.183600130932562e-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', '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] [8.82539049e-01 8.82539049e-01 6.76252845e-32] [1.17460951e-01 1.17460951e-01 0.00000000e+00] [1.17460951e-01 8.82539049e-01 0.00000000e+00] [8.82539049e-01 1.17460951e-01 3.61946005e-32] [6.17460951e-01 6.17460951e-01 5.00000000e-01] [3.82539049e-01 3.82539049e-01 5.00000000e-01] [3.82539049e-01 6.17460951e-01 5.00000000e-01] [6.17460951e-01 3.82539049e-01 5.00000000e-01] [6.20902275e-01 6.20902275e-01 0.00000000e+00] [3.79097725e-01 3.79097725e-01 0.00000000e+00] [3.79097725e-01 6.20902275e-01 0.00000000e+00] [6.20902275e-01 3.79097725e-01 2.23215544e-32] [8.79097725e-01 8.79097725e-01 5.00000000e-01] [1.20902275e-01 1.20902275e-01 5.00000000e-01] [1.20902275e-01 8.79097725e-01 5.00000000e-01] [8.79097725e-01 1.20902275e-01 5.00000000e-01] [2.88607210e-01 0.00000000e+00 9.99690978e-33] [7.11392790e-01 0.00000000e+00 1.00059784e-32] [0.00000000e+00 2.88607210e-01 3.81485507e-33] [0.00000000e+00 7.11392790e-01 2.06932626e-32] [2.11392790e-01 5.00000000e-01 5.00000000e-01] [7.88607210e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.11392790e-01 5.00000000e-01] [5.00000000e-01 7.88607210e-01 5.00000000e-01] [8.88205542e-01 2.11004895e-01 2.41016721e-01] [1.11794458e-01 7.88995105e-01 2.41016721e-01] [7.88995105e-01 8.88205542e-01 2.41016721e-01] [2.11004895e-01 1.11794458e-01 2.41016721e-01] [1.11794458e-01 2.11004895e-01 7.58983279e-01] [8.88205542e-01 7.88995105e-01 7.58983279e-01] [2.11004895e-01 8.88205542e-01 7.58983279e-01] [7.88995105e-01 1.11794458e-01 7.58983279e-01] [6.11794458e-01 2.88995105e-01 2.58983279e-01] [3.88205542e-01 7.11004895e-01 2.58983279e-01] [7.11004895e-01 6.11794458e-01 2.58983279e-01] [2.88995105e-01 3.88205542e-01 2.58983279e-01] [3.88205542e-01 2.88995105e-01 7.41016721e-01] [6.11794458e-01 7.11004895e-01 7.41016721e-01] [2.88995105e-01 6.11794458e-01 7.41016721e-01] [7.11004895e-01 3.88205542e-01 7.41016721e-01]] cellpar = Cell([[11.432223365151438, -1.7715763904244192e-36, -5.1870176348938896e-39], [-3.9124754323854474e-36, 11.432223365151438, 9.770924853401386e-19], [2.026935915041631e-37, 4.348091409544298e-19, 5.1747134724015025]]) forces = [[-7.93622198e-28 -4.41903270e-28 1.30628133e-28] [-2.30871912e-27 -2.88589890e-28 3.91884399e-28] [ 1.87132507e-28 4.68958572e-27 9.14396931e-28] [ 2.88589890e-28 -1.15435956e-27 3.91884399e-28] [-5.11670560e-66 -1.09761258e-47 -1.30628133e-28] [-2.74160396e-27 -7.21474726e-29 -1.30628133e-28] [-7.57548462e-28 -3.03019385e-27 5.22512532e-28] [ 2.88589890e-28 1.73153934e-27 5.87826598e-28] [ 4.04484955e-10 4.04484955e-10 3.50809002e-29] [-4.04484955e-10 -4.04484955e-10 -3.45227966e-29] [-4.04484955e-10 4.04484955e-10 3.45706340e-29] [ 4.04484955e-10 -4.04484955e-10 -3.45706340e-29] [-4.04484955e-10 -4.04484955e-10 -3.49852253e-29] [ 4.04484955e-10 4.04484955e-10 3.41879344e-29] [ 4.04484955e-10 -4.04484955e-10 -3.45706340e-29] [-4.04484955e-10 4.04484955e-10 3.45706340e-29] [ 1.55235623e-11 1.55235623e-11 1.32677220e-30] [-1.55235623e-11 -1.55235623e-11 -1.32677220e-30] [-1.55235623e-11 1.55235623e-11 1.32677220e-30] [ 1.55235623e-11 -1.55235623e-11 9.29314193e-30] [-1.55235623e-11 -1.55235623e-11 -1.32677220e-30] [ 1.55235623e-11 1.55235623e-11 1.32677220e-30] [ 1.55235623e-11 -1.55235623e-11 -1.32677220e-30] [-1.55235623e-11 1.55235623e-11 3.06670755e-29] [-2.29006507e-09 1.80368681e-29 1.91349804e-31] [ 2.29006507e-09 2.70553022e-29 -3.50807974e-31] [ 1.80368681e-29 -2.29006507e-09 -1.95727926e-28] [-1.80368681e-29 2.29006507e-09 1.95727926e-28] [ 2.29006507e-09 -9.01843407e-30 -2.55133072e-31] [-2.29006507e-09 -3.60737363e-29 5.10266144e-31] [ 1.80368681e-29 2.29006507e-09 1.95727926e-28] [-1.80368681e-29 -2.29006507e-09 -1.95855493e-28] [ 5.64657306e-10 1.38276958e-09 8.11261336e-11] [-5.64657306e-10 -1.38276958e-09 8.11261336e-11] [-1.38276958e-09 5.64657306e-10 8.11261336e-11] [ 1.38276958e-09 -5.64657306e-10 8.11261336e-11] [-5.64657306e-10 1.38276958e-09 -8.11261336e-11] [ 5.64657306e-10 -1.38276958e-09 -8.11261336e-11] [ 1.38276958e-09 5.64657306e-10 -8.11261336e-11] [-1.38276958e-09 -5.64657306e-10 -8.11261336e-11] [-5.64657306e-10 -1.38276958e-09 -8.11261336e-11] [ 5.64657306e-10 1.38276958e-09 -8.11261336e-11] [ 1.38276958e-09 -5.64657306e-10 -8.11261336e-11] [-1.38276958e-09 5.64657306e-10 -8.11261336e-11] [ 5.64657306e-10 -1.38276958e-09 8.11261336e-11] [-5.64657306e-10 1.38276958e-09 8.11261336e-11] [-1.38276958e-09 -5.64657306e-10 8.11261336e-11] [ 1.38276958e-09 5.64657306e-10 8.11261336e-11]] stress = [ 3.03124276e-12 3.03124276e-12 -5.18360013e-11 -3.20032929e-31 -4.26710572e-31 8.80156236e-65] energy per atom = -5.591298853225688 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0