element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_199_b_c Parameter names: ['a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0534', '0.34734597', '0.39674742', '0.81678195', '0.90023643'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.34734597 0. 0.25 ] [0.89674742 0.31678195 0.40023643]] spacegroup = 199 cell = [[9.0534, 0, 0], [0, 9.0534, 0], [0, 0, 9.0534]] ========================================= Step Time Energy fmax BFGS: 0 15:15:49 -126.116744 10.215701 BFGS: 1 15:15:50 -121.654472 3.416890 BFGS: 2 15:15:50 -125.181546 2.889787 BFGS: 3 15:15:50 -127.296728 2.656761 BFGS: 4 15:15:50 -128.202699 1.487143 BFGS: 5 15:15:50 -128.497802 0.333080 BFGS: 6 15:15:50 -128.512995 0.043022 BFGS: 7 15:15:50 -128.513630 0.041160 BFGS: 8 15:15:50 -128.529878 0.196477 BFGS: 9 15:15:50 -128.543421 0.302677 BFGS: 10 15:15:50 -128.561892 0.312121 BFGS: 11 15:15:50 -128.583143 0.137198 BFGS: 12 15:15:50 -128.588831 0.029830 BFGS: 13 15:15:50 -128.589831 0.028917 BFGS: 14 15:15:50 -128.590032 0.019299 BFGS: 15 15:15:50 -128.590125 0.013282 BFGS: 16 15:15:50 -128.590457 0.020465 BFGS: 17 15:15:50 -128.591246 0.051697 BFGS: 18 15:15:50 -128.593308 0.103626 BFGS: 19 15:15:50 -128.597758 0.164018 BFGS: 20 15:15:50 -128.604182 0.179710 BFGS: 21 15:15:50 -128.608431 0.104516 BFGS: 22 15:15:50 -128.609788 0.017513 BFGS: 23 15:15:50 -128.609835 0.005822 BFGS: 24 15:15:50 -128.609833 0.005750 BFGS: 25 15:15:50 -128.609832 0.005677 BFGS: 26 15:15:50 -128.609837 0.005595 BFGS: 27 15:15:50 -128.609860 0.005435 BFGS: 28 15:15:50 -128.609933 0.005139 BFGS: 29 15:15:50 -128.610137 0.006748 BFGS: 30 15:15:50 -128.610615 0.009954 BFGS: 31 15:15:50 -128.611173 0.012905 BFGS: 32 15:15:50 -128.611780 0.014581 BFGS: 33 15:15:50 -128.612387 0.013756 BFGS: 34 15:15:51 -128.612904 0.009452 BFGS: 35 15:15:51 -128.613165 0.000946 BFGS: 36 15:15:51 -128.613166 0.000248 BFGS: 37 15:15:51 -128.613165 0.000014 BFGS: 38 15:15:51 -128.613165 0.000002 BFGS: 39 15:15:51 -128.613165 0.000000 BFGS: 40 15:15:51 -128.613165 0.000000 Minimization converged after 40 steps. Maximum force component: 2.031330460956691e-09 eV/Angstrom Maximum stress component: 1.7650330459608346e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.18765799e-01 5.52375283e-33 2.50000000e-01] [1.81234201e-01 1.43119590e-33 7.50000000e-01] [6.81234201e-01 5.00000000e-01 2.50000000e-01] [8.18765799e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.18765799e-01 0.00000000e+00] [7.50000000e-01 1.81234201e-01 0.00000000e+00] [2.50000000e-01 6.81234201e-01 5.00000000e-01] [7.50000000e-01 8.18765799e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.18765799e-01] [3.82565616e-33 7.50000000e-01 1.81234201e-01] [5.00000000e-01 2.50000000e-01 6.81234201e-01] [5.00000000e-01 7.50000000e-01 8.18765799e-01] [9.07843525e-01 3.28808289e-01 3.97318154e-01] [5.92156475e-01 6.71191711e-01 8.97318154e-01] [9.21564746e-02 8.28808289e-01 1.02681846e-01] [4.07843525e-01 1.71191711e-01 6.02681846e-01] [3.97318154e-01 9.07843525e-01 3.28808289e-01] [8.97318154e-01 5.92156475e-01 6.71191711e-01] [1.02681846e-01 9.21564746e-02 8.28808289e-01] [6.02681846e-01 4.07843525e-01 1.71191711e-01] [3.28808289e-01 3.97318154e-01 9.07843525e-01] [6.71191711e-01 8.97318154e-01 5.92156475e-01] [8.28808289e-01 1.02681846e-01 9.21564746e-02] [1.71191711e-01 6.02681846e-01 4.07843525e-01] [4.07843525e-01 8.28808289e-01 8.97318154e-01] [9.21564746e-02 1.71191711e-01 3.97318154e-01] [5.92156475e-01 3.28808289e-01 6.02681846e-01] [9.07843525e-01 6.71191711e-01 1.02681846e-01] [8.97318154e-01 4.07843525e-01 8.28808289e-01] [3.97318154e-01 9.21564746e-02 1.71191711e-01] [6.02681846e-01 5.92156475e-01 3.28808289e-01] [1.02681846e-01 9.07843525e-01 6.71191711e-01] [8.28808289e-01 8.97318154e-01 4.07843525e-01] [1.71191711e-01 3.97318154e-01 9.21564746e-02] [3.28808289e-01 6.02681846e-01 5.92156475e-01] [6.71191711e-01 1.02681846e-01 9.07843525e-01]] cellpar = Cell([8.937838078474872, 8.937838078474872, 8.937838078474872]) forces = [[ 2.03133046e-09 2.35023701e-30 -2.35023701e-30] [-2.03133046e-09 -2.35023701e-30 2.35023701e-30] [-2.03133046e-09 1.17511851e-30 0.00000000e+00] [ 2.03133046e-09 3.52535552e-30 2.35023701e-30] [-2.35023701e-30 2.03133046e-09 2.35023701e-30] [ 2.35023701e-30 -2.03133046e-09 -4.70047402e-30] [ 0.00000000e+00 -2.03133046e-09 2.35023701e-30] [ 2.35023701e-30 2.03133046e-09 4.70047402e-30] [ 2.35023701e-30 -2.35023701e-30 2.03133046e-09] [-4.70047402e-30 -7.05071104e-30 -2.03133046e-09] [ 2.35023701e-30 -5.87559253e-31 -2.03133046e-09] [ 4.70047402e-30 2.35023701e-30 2.03133046e-09] [-1.46514085e-09 1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 -1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 1.33926336e-09 7.67421336e-10] [-1.46514085e-09 -1.33926336e-09 7.67421336e-10] [-7.67421336e-10 -1.46514085e-09 1.33926336e-09] [-7.67421336e-10 1.46514085e-09 -1.33926336e-09] [ 7.67421336e-10 1.46514085e-09 1.33926336e-09] [ 7.67421336e-10 -1.46514085e-09 -1.33926336e-09] [ 1.33926336e-09 -7.67421336e-10 -1.46514085e-09] [-1.33926336e-09 -7.67421336e-10 1.46514085e-09] [ 1.33926336e-09 7.67421336e-10 1.46514085e-09] [-1.33926336e-09 7.67421336e-10 -1.46514085e-09] [-1.46514085e-09 1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 -1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 1.33926336e-09 7.67421336e-10] [-1.46514085e-09 -1.33926336e-09 7.67421336e-10] [-7.67421336e-10 -1.46514085e-09 1.33926336e-09] [-7.67421336e-10 1.46514085e-09 -1.33926336e-09] [ 7.67421336e-10 1.46514085e-09 1.33926336e-09] [ 7.67421336e-10 -1.46514085e-09 -1.33926336e-09] [ 1.33926336e-09 -7.67421336e-10 -1.46514085e-09] [-1.33926336e-09 -7.67421336e-10 1.46514085e-09] [ 1.33926336e-09 7.67421336e-10 1.46514085e-09] [-1.33926336e-09 7.67421336e-10 -1.46514085e-09]] stress = [-1.76503305e-11 -1.76503305e-11 -1.76503305e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.4796416045039003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0