element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 17:20:48 -316.538075 0.734616 BFGS: 1 17:20:49 -316.724813 0.496421 BFGS: 2 17:20:49 -316.836415 0.458447 BFGS: 3 17:20:49 -316.924510 0.486882 BFGS: 4 17:20:49 -317.166514 0.752774 BFGS: 5 17:20:49 -317.371385 0.783891 BFGS: 6 17:20:49 -317.521240 0.453554 BFGS: 7 17:20:49 -317.553242 0.197926 BFGS: 8 17:20:49 -317.555973 0.230867 BFGS: 9 17:20:49 -317.558389 0.233685 BFGS: 10 17:20:50 -317.589202 0.243109 BFGS: 11 17:20:50 -317.619357 0.276337 BFGS: 12 17:20:50 -317.650452 0.314225 BFGS: 13 17:20:50 -317.682223 0.334977 BFGS: 14 17:20:50 -317.714227 0.344025 BFGS: 15 17:20:50 -317.746033 0.344526 BFGS: 16 17:20:50 -317.777246 0.338572 BFGS: 17 17:20:50 -317.807523 0.327667 BFGS: 18 17:20:50 -317.836568 0.312937 BFGS: 19 17:20:50 -317.864138 0.295243 BFGS: 20 17:20:50 -317.890030 0.275254 BFGS: 21 17:20:50 -317.914083 0.253501 BFGS: 22 17:20:50 -317.936166 0.230419 BFGS: 23 17:20:50 -317.956175 0.206390 BFGS: 24 17:20:50 -317.974027 0.181782 BFGS: 25 17:20:50 -317.989660 0.157001 BFGS: 26 17:20:50 -318.003035 0.132558 BFGS: 27 17:20:51 -318.014135 0.109170 BFGS: 28 17:20:51 -318.022983 0.087955 BFGS: 29 17:20:51 -318.029679 0.070796 BFGS: 30 17:20:51 -318.034521 0.061002 BFGS: 31 17:20:51 -318.038366 0.063930 BFGS: 32 17:20:51 -318.042170 0.081014 BFGS: 33 17:20:51 -318.051105 0.133729 BFGS: 34 17:20:51 -318.102999 0.269176 BFGS: 35 17:20:51 -317.935306 2.568206 BFGS: 36 17:20:51 -318.131768 0.296367 BFGS: 37 17:20:52 -318.160119 0.269972 BFGS: 38 17:20:52 -318.201994 0.315664 BFGS: 39 17:20:53 -318.209975 0.238068 BFGS: 40 17:20:53 -318.235437 0.161572 BFGS: 41 17:20:54 -318.252291 0.056693 BFGS: 42 17:20:54 -318.256683 0.001359 BFGS: 43 17:20:55 -318.256497 0.001268 BFGS: 44 17:20:56 -318.256338 0.000624 BFGS: 45 17:20:56 -318.256302 0.000062 BFGS: 46 17:20:56 -318.256303 0.000009 BFGS: 47 17:20:56 -318.256304 0.000003 BFGS: 48 17:20:56 -318.256304 0.000000 BFGS: 49 17:20:56 -318.256304 0.000000 Minimization converged after 49 steps. Maximum force component: 3.1973086110622177e-10 eV/Angstrom Maximum stress component: 1.6673597476255956e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.04014679e-54 5.00000000e-01] [2.01605871e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.01605871e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.04014679e-54 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.85913018e-01 0.00000000e+00 2.50000000e-01] [3.14086982e-01 0.00000000e+00 7.50000000e-01] [8.14086982e-01 5.00000000e-01 2.50000000e-01] [6.85913018e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.85913018e-01 9.21395817e-37] [7.50000000e-01 3.14086982e-01 0.00000000e+00] [2.50000000e-01 8.14086982e-01 5.00000000e-01] [7.50000000e-01 6.85913018e-01 5.00000000e-01] [1.16282950e-34 2.50000000e-01 1.85913018e-01] [0.00000000e+00 7.50000000e-01 3.14086982e-01] [5.00000000e-01 2.50000000e-01 8.14086982e-01] [5.00000000e-01 7.50000000e-01 6.85913018e-01] [8.14086982e-01 1.02689085e-33 7.50000000e-01] [6.85913018e-01 1.04577585e-33 2.50000000e-01] [1.85913018e-01 5.00000000e-01 7.50000000e-01] [3.14086982e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.14086982e-01 0.00000000e+00] [2.50000000e-01 6.85913018e-01 5.81471929e-36] [7.50000000e-01 1.85913018e-01 5.00000000e-01] [2.50000000e-01 3.14086982e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.14086982e-01] [6.45403316e-35 2.50000000e-01 6.85913018e-01] [5.00000000e-01 7.50000000e-01 1.85913018e-01] [5.00000000e-01 2.50000000e-01 3.14086982e-01] [1.11001347e-01 1.11001347e-01 1.11001347e-01] [3.88998653e-01 8.88998653e-01 6.11001347e-01] [8.88998653e-01 6.11001347e-01 3.88998653e-01] [6.11001347e-01 3.88998653e-01 8.88998653e-01] [6.11001347e-01 6.11001347e-01 6.11001347e-01] [8.88998653e-01 3.88998653e-01 1.11001347e-01] [3.88998653e-01 1.11001347e-01 8.88998653e-01] [1.11001347e-01 8.88998653e-01 3.88998653e-01] [8.88998653e-01 8.88998653e-01 8.88998653e-01] [6.11001347e-01 1.11001347e-01 3.88998653e-01] [1.11001347e-01 3.88998653e-01 6.11001347e-01] [3.88998653e-01 6.11001347e-01 1.11001347e-01] [3.88998653e-01 3.88998653e-01 3.88998653e-01] [1.11001347e-01 6.11001347e-01 8.88998653e-01] [6.11001347e-01 8.88998653e-01 1.11001347e-01] [8.88998653e-01 1.11001347e-01 6.11001347e-01]] cellpar = Cell([[8.285859591837717, -3.843867402970675e-37, 0.0], [1.8834943181164532e-36, 8.285859591837717, 0.0], [0.0, 0.0, 8.285859591837717]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.19730861e-10 1.48325351e-47 3.81289457e-30] [ 3.19730861e-10 -5.44699225e-31 8.71518760e-30] [ 3.19730861e-10 -5.44699225e-31 1.08939845e-30] [-3.19730861e-10 -6.80874031e-32 -3.86396013e-30] [-4.35759380e-30 -3.19730861e-10 0.00000000e+00] [ 4.35759380e-30 3.19730861e-10 -5.27677374e-31] [-4.35759380e-30 3.19730861e-10 6.29808479e-31] [-2.17879690e-30 -3.19730861e-10 0.00000000e+00] [-6.19089597e-68 -2.72349612e-31 -3.19730861e-10] [-3.74480717e-31 4.49376860e-30 3.19730861e-10] [ 4.76611822e-31 1.08939845e-30 3.19730861e-10] [ 6.19089597e-68 2.72349612e-31 -3.19730861e-10] [ 3.19730861e-10 -1.48325351e-47 3.81289457e-30] [-3.19730861e-10 1.48325351e-47 1.08939845e-30] [-3.19730861e-10 1.48325351e-47 -3.81289457e-30] [ 3.19730861e-10 6.80874031e-32 -1.63409767e-30] [-5.44699225e-30 3.19730861e-10 -5.44699225e-31] [ 1.08939845e-30 -3.19730861e-10 -5.61721076e-31] [-5.44699225e-31 -3.19730861e-10 0.00000000e+00] [ 2.72349612e-30 3.19730861e-10 9.53223643e-31] [ 8.66725436e-67 3.81289457e-30 3.19730861e-10] [-7.11953037e-67 -3.13202054e-30 -3.19730861e-10] [ 7.65983285e-32 -1.70218508e-30 -3.19730861e-10] [ 1.08939845e-30 -1.08939845e-30 3.19730861e-10] [-2.60768889e-10 -2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 -2.60768889e-10 2.60768889e-10] [-2.60768889e-10 2.60768889e-10 2.60768889e-10] [-2.60768889e-10 -2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 -2.60768889e-10 2.60768889e-10] [-2.60768889e-10 2.60768889e-10 2.60768889e-10] [ 2.60768889e-10 2.60768889e-10 2.60768889e-10] [-2.60768889e-10 -2.60768889e-10 2.60768889e-10] [-2.60768889e-10 2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 -2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 2.60768889e-10 2.60768889e-10] [-2.60768889e-10 -2.60768889e-10 2.60768889e-10] [-2.60768889e-10 2.60768889e-10 -2.60768889e-10] [ 2.60768889e-10 -2.60768889e-10 -2.60768889e-10]] stress = [1.66735975e-11 1.66735975e-11 1.66735975e-11 0.00000000e+00 0.00000000e+00 1.74400083e-63] energy per atom = -6.534326570473531 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0