element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] 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. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 15:45:19 -157.741976 2.828215 BFGS: 1 15:45:20 -154.784144 12.228619 BFGS: 2 15:45:20 -158.065230 1.894969 BFGS: 3 15:45:21 -158.143588 2.389519 BFGS: 4 15:45:21 -158.311377 0.475609 BFGS: 5 15:45:22 -158.360105 0.320094 BFGS: 6 15:45:23 -158.391834 0.338220 BFGS: 7 15:45:24 -158.427554 0.509362 BFGS: 8 15:45:25 -158.488099 0.920274 BFGS: 9 15:45:26 -158.535792 0.622708 BFGS: 10 15:45:27 -158.550519 0.170022 BFGS: 11 15:45:27 -158.550267 0.079045 BFGS: 12 15:45:27 -158.550542 0.094029 BFGS: 13 15:45:28 -158.553011 0.113691 BFGS: 14 15:45:28 -158.557846 0.115900 BFGS: 15 15:45:28 -158.562059 0.104060 BFGS: 16 15:45:28 -158.564384 0.098139 BFGS: 17 15:45:28 -158.566548 0.089464 BFGS: 18 15:45:28 -158.570068 0.128796 BFGS: 19 15:45:28 -158.575260 0.209668 BFGS: 20 15:45:28 -158.580071 0.297807 BFGS: 21 15:45:28 -158.583928 0.311150 BFGS: 22 15:45:28 -158.586232 0.230479 BFGS: 23 15:45:28 -158.585552 0.050816 BFGS: 24 15:45:28 -158.585025 0.049854 BFGS: 25 15:45:28 -158.584938 0.051078 BFGS: 26 15:45:28 -158.585488 0.048326 BFGS: 27 15:45:28 -158.586820 0.044661 BFGS: 28 15:45:29 -158.588186 0.043941 BFGS: 29 15:45:29 -158.589354 0.044688 BFGS: 30 15:45:30 -158.590717 0.045125 BFGS: 31 15:45:30 -158.592828 0.047910 BFGS: 32 15:45:31 -158.595493 0.066796 BFGS: 33 15:45:31 -158.597340 0.082655 BFGS: 34 15:45:32 -158.597433 0.053783 BFGS: 35 15:45:32 -158.596425 0.021129 BFGS: 36 15:45:33 -158.595941 0.018717 BFGS: 37 15:45:34 -158.595832 0.018671 BFGS: 38 15:45:34 -158.595621 0.020011 BFGS: 39 15:45:34 -158.595439 0.033294 BFGS: 40 15:45:34 -158.595353 0.071337 BFGS: 41 15:45:34 -158.595763 0.113869 BFGS: 42 15:45:35 -158.596981 0.127934 BFGS: 43 15:45:35 -158.598618 0.113084 BFGS: 44 15:45:35 -158.600553 0.080843 BFGS: 45 15:45:36 -158.602412 0.035858 BFGS: 46 15:45:37 -158.602635 0.014919 BFGS: 47 15:45:37 -158.602677 0.010509 BFGS: 48 15:45:38 -158.602679 0.011311 BFGS: 49 15:45:39 -158.602712 0.028274 BFGS: 50 15:45:40 -158.602813 0.053809 BFGS: 51 15:45:40 -158.603155 0.095338 BFGS: 52 15:45:41 -158.603944 0.140270 BFGS: 53 15:45:42 -158.605332 0.160374 BFGS: 54 15:45:43 -158.606663 0.110965 BFGS: 55 15:45:43 -158.607181 0.026506 BFGS: 56 15:45:43 -158.607171 0.001000 BFGS: 57 15:45:44 -158.607130 0.000846 BFGS: 58 15:45:44 -158.607117 0.000133 BFGS: 59 15:45:44 -158.607114 0.000044 BFGS: 60 15:45:45 -158.607114 0.000015 BFGS: 61 15:45:45 -158.607114 0.000000 BFGS: 62 15:45:46 -158.607114 0.000000 BFGS: 63 15:45:46 -158.607114 0.000000 BFGS: 64 15:45:46 -158.607114 0.000000 Minimization converged after 64 steps. Maximum force component: 1.581783511026673e-09 eV/Angstrom Maximum stress component: 1.727582543370426e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.21378461e-32 4.71934258e-33 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.08770068e-02 2.50000000e-01] [5.00000000e-01 5.80877007e-01 2.50000000e-01] [1.00000000e+00 9.19122993e-01 7.50000000e-01] [5.00000000e-01 4.19122993e-01 7.50000000e-01] [8.42990508e-01 2.88766961e-01 9.23352858e-01] [1.57009492e-01 2.88766961e-01 5.76647142e-01] [3.42990508e-01 7.88766961e-01 9.23352858e-01] [6.57009492e-01 7.88766961e-01 5.76647142e-01] [1.57009492e-01 7.11233039e-01 7.66471416e-02] [8.42990508e-01 7.11233039e-01 4.23352858e-01] [6.57009492e-01 2.11233039e-01 7.66471416e-02] [3.42990508e-01 2.11233039e-01 4.23352858e-01] [4.53428995e-01 6.44579711e-01 3.52669064e-01] [5.46571005e-01 6.44579711e-01 1.47330936e-01] [9.53428995e-01 1.44579711e-01 3.52669064e-01] [4.65710049e-02 1.44579711e-01 1.47330936e-01] [5.46571005e-01 3.55420289e-01 6.47330936e-01] [4.53428995e-01 3.55420289e-01 8.52669064e-01] [4.65710049e-02 8.55420289e-01 6.47330936e-01] [9.53428995e-01 8.55420289e-01 8.52669064e-01]] cellpar = Cell([[10.891394911059901, 1.3892711371125082e-18, 0.09901383867533464], [9.989759276176355e-19, 8.201071381080725, 3.2521409164014426e-18], [-8.96563784951503, 7.128511406006557e-19, 4.590486600524535]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.35794711e-27 -1.07969356e-46 -6.95281040e-28] [-3.29204368e-28 -1.35720479e-46 -2.38868188e-28] [-9.05298072e-28 -2.07024147e-28 4.63520693e-28] [-4.37835903e-29 -3.77073983e-10 -1.49509439e-28] [-4.37835903e-29 -3.77073983e-10 -1.49509439e-28] [ 4.59315392e-29 3.77073983e-10 1.49528966e-28] [ 4.59315392e-29 3.77073983e-10 1.49528966e-28] [-1.82945773e-10 1.85273920e-10 -5.27654046e-10] [ 1.82945773e-10 1.85273920e-10 5.27654046e-10] [-1.82945773e-10 1.85273920e-10 -5.27654046e-10] [ 1.82945773e-10 1.85273920e-10 5.27654046e-10] [ 1.82945773e-10 -1.85273920e-10 5.27654046e-10] [-1.82945773e-10 -1.85273920e-10 -5.27654046e-10] [ 1.82945773e-10 -1.85273920e-10 5.27654046e-10] [-1.82945773e-10 -1.85273920e-10 -5.27654046e-10] [-1.58178351e-09 -3.46217807e-11 2.54207097e-12] [ 1.58178351e-09 -3.46217807e-11 -2.54207097e-12] [-1.58178351e-09 -3.46217807e-11 2.54207097e-12] [ 1.58178351e-09 -3.46217807e-11 -2.54207097e-12] [ 1.58178351e-09 3.46217807e-11 -2.54207097e-12] [-1.58178351e-09 3.46217807e-11 2.54207097e-12] [ 1.58178351e-09 3.46217807e-11 -2.54207097e-12] [-1.58178351e-09 3.46217807e-11 2.54207097e-12]] stress = [-1.54551213e-11 1.21783940e-11 1.72758254e-11 2.70326524e-27 1.49043064e-11 2.72472221e-30] energy per atom = -6.512616639845945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0