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 20:25:12      -15.957197         2.449915
BFGS:    1 20:25:12      -16.209268         2.359819
BFGS:    2 20:25:12      -16.553089         2.232775
BFGS:    3 20:25:12      -16.878006         2.107736
BFGS:    4 20:25:12      -17.184323         1.984779
BFGS:    5 20:25:13      -17.472370         1.864203
BFGS:    6 20:25:13      -17.742537         1.746468
BFGS:    7 20:25:13      -17.995285         1.632045
BFGS:    8 20:25:13      -18.231145         1.521405
BFGS:    9 20:25:13      -18.450721         1.415020
BFGS:   10 20:25:13      -18.654688         1.313362
BFGS:   11 20:25:14      -18.843790         1.216892
BFGS:   12 20:25:14      -19.018822         1.125697
BFGS:   13 20:25:14      -19.180549         1.039366
BFGS:   14 20:25:14      -19.329667         0.957461
BFGS:   15 20:25:14      -19.466809         0.879553
BFGS:   16 20:25:14      -19.592543         0.805219
BFGS:   17 20:25:14      -19.707375         0.734046
BFGS:   18 20:25:14      -19.811748         0.665631
BFGS:   19 20:25:14      -19.906047         0.599579
BFGS:   20 20:25:15      -19.990602         0.535644
BFGS:   21 20:25:15      -20.065743         0.474037
BFGS:   22 20:25:15      -20.131842         0.415058
BFGS:   23 20:25:15      -20.189315         0.358998
BFGS:   24 20:25:15      -20.238623         0.306147
BFGS:   25 20:25:15      -20.280268         0.256785
BFGS:   26 20:25:15      -20.314796         0.211187
BFGS:   27 20:25:15      -20.342792         0.169623
BFGS:   28 20:25:15      -20.364882         0.132354
BFGS:   29 20:25:15      -20.381731         0.099629
BFGS:   30 20:25:15      -20.394027         0.071435
BFGS:   31 20:25:15      -20.402426         0.047435
BFGS:   32 20:25:15      -20.407533         0.027281
BFGS:   33 20:25:15      -20.409898         0.010640
BFGS:   34 20:25:15      -20.410208         0.001691
BFGS:   35 20:25:15      -20.410175         0.000140
BFGS:   36 20:25:15      -20.410170         0.000002
BFGS:   37 20:25:15      -20.410170         0.000000
Minimization converged after 37 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.189441667780947e-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]
 [3.99544009e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.49715006e-50 0.00000000e+00]
 [3.19635207e-48 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[6.850086602407458, 1.9801374418974754e-33, 8.438996205507854e-33], [5.04915295521879e-32, 6.850086602407458, -1.3748372405178733e-17], [-8.141896807745454e-33, -1.3748372405178722e-17, 6.850086602407458]])
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 =  [-8.18944167e-11 -8.18944167e-11 -8.18944167e-11  3.75344307e-28
 -8.75602677e-35  4.60786361e-52]
energy per atom =  -2.5512710284885483
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0