element(s):
['Cl', 'H']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5278']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'H']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.5278, 0, 0], [0, 4.5278, 0], [0, 0, 4.5278]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:18:04       -1.764405        0.2565
BFGS:    1 11:18:04       -1.767316        0.2671
BFGS:    2 11:18:04       -1.818963        0.4166
BFGS:    3 11:18:04       -1.893603        0.5732
BFGS:    4 11:18:04       -1.992193        0.7354
BFGS:    5 11:18:04       -2.115455        0.9017
BFGS:    6 11:18:04       -2.263931        1.0714
BFGS:    7 11:18:04       -2.438154        1.2450
BFGS:    8 11:18:04       -2.638952        1.4264
BFGS:    9 11:18:04       -2.868042        1.6239
BFGS:   10 11:18:04       -3.128889        1.8528
BFGS:   11 11:18:04       -3.427975        2.1387
BFGS:   12 11:18:04       -3.776564        2.5199
BFGS:   13 11:18:04       -4.192454        3.0427
BFGS:   14 11:18:04       -4.698679        3.7159
BFGS:   15 11:18:04       -5.305528        4.2908
BFGS:   16 11:18:04       -5.909188        3.1196
BFGS:   17 11:18:04       -5.830856        6.2894
BFGS:   18 11:18:04       -6.025953        1.3795
BFGS:   19 11:18:04       -6.042789        0.4448
BFGS:   20 11:18:04       -6.044500        0.0659
BFGS:   21 11:18:04       -6.044528        0.0025
BFGS:   22 11:18:04       -6.044528        0.0000
BFGS:   23 11:18:05       -6.044528        0.0000
Minimization converged after 23 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.6824787287306033e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.67413944e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.82737016e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 9.42456719e-35]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.67413944e-49 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 3.76982688e-34]
 [8.37069720e-50 1.88491344e-34 5.00000000e-01]]
cellpar =  Cell([[4.087041674403063, 6.077289655192527e-33, -6.617841610674131e-33], [1.0011955781430618e-32, 4.087041674403063, 5.98183227401498e-18], [4.597091692770747e-33, 5.981832274014971e-18, 4.087041674403063]])
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.]]
stress =  [-2.68247873e-10 -2.68247873e-10 -2.68247873e-10 -5.24004728e-27
 -1.22984697e-33  7.85087754e-51]
energy per atom =  -0.7555658286123436
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0