element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP3_123_h_a
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4116', '2.3361254', '0.80662489']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.5        0.5        0.80662489]
 [0.         0.         0.        ]]
spacegroup =  123
cell =  [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:25:31        5.930583         8.262090
BFGS:    1 17:25:32        4.507098         7.043908
BFGS:    2 17:25:32        3.209188         6.210182
BFGS:    3 17:25:32        1.942289         6.617111
BFGS:    4 17:25:32        0.288756        12.901537
BFGS:    5 17:25:32       -3.099605        28.908653
BFGS:    6 17:25:32       -6.844431        11.956547
BFGS:    7 17:25:32       -7.643831         4.038171
BFGS:    8 17:25:32       -8.327447         6.474953
BFGS:    9 17:25:32       -8.988903         8.083168
BFGS:   10 17:25:32       -9.623580         9.239522
BFGS:   11 17:25:32      -10.193470        10.052303
BFGS:   12 17:25:32      -10.746090        10.795724
BFGS:   13 17:25:32      -11.293370        11.425779
BFGS:   14 17:25:32      -11.837079        11.850763
BFGS:   15 17:25:32      -12.362197        12.280998
BFGS:   16 17:25:32      -12.825074        12.282747
BFGS:   17 17:25:32      -13.187797        11.253448
BFGS:   18 17:25:32      -13.466822         7.506117
BFGS:   19 17:25:32      -13.728904         7.896905
BFGS:   20 17:25:32      -14.263618         4.891329
BFGS:   21 17:25:32      -14.278654         6.736624
BFGS:   22 17:25:32      -14.363244         1.433023
BFGS:   23 17:25:32      -14.369432         0.512850
BFGS:   24 17:25:32      -14.370373         0.069811
BFGS:   25 17:25:32      -14.370403         0.045920
BFGS:   26 17:25:32      -14.370457         0.053058
BFGS:   27 17:25:32      -14.370555         0.115589
BFGS:   28 17:25:32      -14.370819         0.219108
BFGS:   29 17:25:32      -14.371301         0.326840
BFGS:   30 17:25:32      -14.371950         0.358919
BFGS:   31 17:25:32      -14.372605         0.226555
BFGS:   32 17:25:32      -14.372886         0.024444
BFGS:   33 17:25:32      -14.372892         0.001654
BFGS:   34 17:25:32      -14.372892         0.000031
BFGS:   35 17:25:32      -14.372892         0.000009
BFGS:   36 17:25:32      -14.372892         0.000000
BFGS:   37 17:25:32      -14.372892         0.000000
Minimization converged after 37 steps.
Maximum force component: 2.2865960894921828e-09 eV/Angstrom
Maximum stress component: 6.656257450481644e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Si']
basis =  [[0.5        0.5        0.84866808]
 [0.5        0.5        0.15133192]
 [0.         0.         0.        ]]
cellpar =  Cell([[2.9443969262732055, -7.048171538877911e-35, 5.323541242437074e-32], [2.7572276516252833e-34, 2.9443969262732055, 4.6671809446241655e-17], [7.416057659080734e-33, 1.242038826296029e-16, 5.402910336629158]])
forces =  [[-7.61108767e-26  2.23888824e-25  2.28659609e-09]
 [ 7.61108767e-26 -2.23885340e-25 -2.28659609e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-6.65625745e-11 -6.65625745e-11  5.73684052e-11 -2.63581322e-26
  3.56507535e-43 -2.10589734e-58]
energy per atom =  -4.694951023832602
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0