element(s):
['Cl', 'Na', 'O']
AFLOW prototype label:
AB3C_cP5_221_a_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5122']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Na', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[4.5122, 0, 0], [0, 4.5122, 0], [0, 0, 4.5122]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 10:46:29      -10.591428        1.8177
BFGS:    1 10:46:29      -10.726565        1.6590
BFGS:    2 10:46:29      -10.954108        1.3873
BFGS:    3 10:46:29      -11.144163        1.1582
BFGS:    4 10:46:29      -11.302728        0.9664
BFGS:    5 10:46:29      -11.434924        0.8056
BFGS:    6 10:46:29      -11.544979        0.6703
BFGS:    7 10:46:29      -11.636346        0.5558
BFGS:    8 10:46:29      -11.711909        0.4591
BFGS:    9 10:46:29      -11.774113        0.3773
BFGS:   10 10:46:29      -11.824989        0.3076
BFGS:   11 10:46:29      -11.866149        0.2474
BFGS:   12 10:46:29      -11.898842        0.1944
BFGS:   13 10:46:29      -11.924032        0.1471
BFGS:   14 10:46:29      -11.942491        0.1045
BFGS:   15 10:46:29      -11.954853        0.0657
BFGS:   16 10:46:29      -11.961645        0.0302
BFGS:   17 10:46:29      -11.963386        0.0023
BFGS:   18 10:46:29      -11.963373        0.0001
BFGS:   19 10:46:29      -11.963372        0.0000
BFGS:   20 10:46:29      -11.963372        0.0000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4908391329960866e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Na', 'Na', 'Na', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.17300369e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[5.254012318965232, 1.3290886567986474e-32, 8.56276240758366e-33], [9.881251678276576e-33, 5.254012318965232, -4.72989788572682e-17], [-7.252728834738221e-33, -4.729897885726812e-17, 5.254012318965232]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.49083913e-12 -1.49083913e-12 -1.49083913e-12 -8.59803505e-30
  2.79073310e-34 -6.15396323e-51]
energy per atom =  -2.3709439102274343
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0