element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5839']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:29:36      -49.556357       12.9015
BFGS:    1 14:29:36      -51.242448        9.9014
BFGS:    2 14:29:36      -52.585759        8.2375
BFGS:    3 14:29:36      -53.748086        7.4120
BFGS:    4 14:29:36      -54.825838        7.0580
BFGS:    5 14:29:36      -55.870747        6.9421
BFGS:    6 14:29:36      -56.907379        6.9287
BFGS:    7 14:29:36      -57.944939        6.9434
BFGS:    8 14:29:36      -58.984299        6.9461
BFGS:    9 14:29:36      -60.021955        6.9164
BFGS:   10 14:29:36      -61.052137        6.8436
BFGS:   11 14:29:36      -62.067981        6.7233
BFGS:   12 14:29:37      -63.062251        6.5548
BFGS:   13 14:29:37      -64.027843        6.3401
BFGS:   14 14:29:37      -65.070371        5.9998
BFGS:   15 14:29:37      -65.945937        5.6882
BFGS:   16 14:29:37      -66.767552        5.2601
BFGS:   17 14:29:37      -67.501966        4.4130
BFGS:   18 14:29:37      -68.209235        7.9288
BFGS:   19 14:29:37      -69.406342        5.4887
BFGS:   20 14:29:37      -69.838860        0.4349
BFGS:   21 14:29:37      -69.841814        0.0447
BFGS:   22 14:29:37      -69.841832        0.0006
BFGS:   23 14:29:37      -69.841832        0.0000
BFGS:   24 14:29:37      -69.841832        0.0000
Minimization converged after 24 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.73956183322495e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 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]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 9.69221084e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.967726084258184, 1.3663973892570464e-32, 2.6824995803292915e-33], [9.030080239425449e-33, 4.967726084258184, -5.562472521043463e-19], [-1.0825177062714412e-33, -5.562472521043476e-19, 4.967726084258184]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.73956183e-10 -9.73956183e-10 -9.73956183e-10 -1.54288271e-26
 -7.67178446e-31 -5.94984050e-48]
energy per atom =  -5.724139549025378
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0