element(s):
['Cl', 'Na']
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:
['5.665']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Na']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[5.665, 0, 0], [0, 5.665, 0], [0, 0, 5.665]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:07:00      -15.957197        2.4499
BFGS:    1 15:07:00      -16.209268        2.3598
BFGS:    2 15:07:00      -16.553089        2.2328
BFGS:    3 15:07:00      -16.878006        2.1077
BFGS:    4 15:07:00      -17.184323        1.9848
BFGS:    5 15:07:00      -17.472370        1.8642
BFGS:    6 15:07:00      -17.742537        1.7465
BFGS:    7 15:07:00      -17.995285        1.6320
BFGS:    8 15:07:00      -18.231145        1.5214
BFGS:    9 15:07:00      -18.450721        1.4150
BFGS:   10 15:07:00      -18.654688        1.3134
BFGS:   11 15:07:00      -18.843790        1.2169
BFGS:   12 15:07:00      -19.018822        1.1257
BFGS:   13 15:07:00      -19.180549        1.0394
BFGS:   14 15:07:01      -19.329667        0.9575
BFGS:   15 15:07:01      -19.466809        0.8796
BFGS:   16 15:07:01      -19.592543        0.8052
BFGS:   17 15:07:01      -19.707375        0.7340
BFGS:   18 15:07:01      -19.811748        0.6656
BFGS:   19 15:07:01      -19.906047        0.5996
BFGS:   20 15:07:01      -19.990602        0.5356
BFGS:   21 15:07:01      -20.065743        0.4740
BFGS:   22 15:07:01      -20.131842        0.4151
BFGS:   23 15:07:01      -20.189315        0.3590
BFGS:   24 15:07:01      -20.238623        0.3061
BFGS:   25 15:07:01      -20.280268        0.2568
BFGS:   26 15:07:01      -20.314796        0.2112
BFGS:   27 15:07:01      -20.342792        0.1696
BFGS:   28 15:07:01      -20.364882        0.1324
BFGS:   29 15:07:01      -20.381731        0.0996
BFGS:   30 15:07:01      -20.394027        0.0714
BFGS:   31 15:07:01      -20.402426        0.0474
BFGS:   32 15:07:01      -20.407533        0.0273
BFGS:   33 15:07:01      -20.409898        0.0106
BFGS:   34 15:07:01      -20.410208        0.0017
BFGS:   35 15:07:01      -20.410175        0.0001
BFGS:   36 15:07:01      -20.410170        0.0000
BFGS:   37 15:07:01      -20.410170        0.0000
Minimization converged after 37 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.189502378404405e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.57446297e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 1.57446297e-33 5.00000000e-01]]
cellpar =  Cell([[6.850086602407604, 1.6987660600809898e-32, 3.503608997481909e-32], [3.1867678993713174e-32, 6.850086602407604, -2.6874968361898247e-17], [-3.104963570038594e-32, -2.6874968361898186e-17, 6.850086602407604]])
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 =  [-8.18950238e-11 -8.18950238e-11 -8.18950238e-11  9.86051180e-28
 -3.50241071e-34  5.27531423e-51]
energy per atom =  -2.551271028488521
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0