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 16:27:41      -10.591428         1.817656
BFGS:    1 16:27:41      -10.726565         1.658989
BFGS:    2 16:27:41      -10.954108         1.387321
BFGS:    3 16:27:41      -11.144163         1.158227
BFGS:    4 16:27:41      -11.302728         0.966363
BFGS:    5 16:27:41      -11.434924         0.805596
BFGS:    6 16:27:41      -11.544979         0.670285
BFGS:    7 16:27:41      -11.636346         0.555848
BFGS:    8 16:27:41      -11.711909         0.459104
BFGS:    9 16:27:41      -11.774113         0.377311
BFGS:   10 16:27:41      -11.824989         0.307616
BFGS:   11 16:27:41      -11.866149         0.247384
BFGS:   12 16:27:42      -11.898842         0.194405
BFGS:   13 16:27:42      -11.924032         0.147136
BFGS:   14 16:27:42      -11.942491         0.104507
BFGS:   15 16:27:42      -11.954853         0.065703
BFGS:   16 16:27:42      -11.961645         0.030151
BFGS:   17 16:27:42      -11.963386         0.002294
BFGS:   18 16:27:42      -11.963373         0.000090
BFGS:   19 16:27:42      -11.963372         0.000000
BFGS:   20 16:27:42      -11.963372         0.000000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4843140614709206e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Na', 'Na', 'Na', 'O']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [1.3022957e-49 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]
 [5.0000000e-01 5.0000000e-01 5.0000000e-01]]
cellpar =  Cell([[5.254012318965284, -1.4828602828166036e-32, 1.8309059654871217e-32], [-9.534374201087056e-33, 5.254012318965284, -7.654666501244512e-17], [-3.4705029168827823e-32, -7.654666501244505e-17, 5.254012318965284]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.48431406e-12 -1.48431406e-12 -1.48431406e-12 -4.24004267e-28
  3.72097747e-35  9.45060352e-51]
energy per atom =  -2.3709439102274463
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0