element(s):
['Cl', 'H']
AFLOW prototype label:
AB_tI4_139_a_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2412', '0.586049']
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.  0.  0.5]]
spacegroup =  139
cell =  [[5.2412, 0, 0], [0, 5.2412, 0], [0, 0, 3.0716]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:51:29        0.750746        10.435832
BFGS:    1 15:51:29        0.214177        11.033282
BFGS:    2 15:51:29       -0.354113        11.705717
BFGS:    3 15:51:29       -0.957773        12.448865
BFGS:    4 15:51:29       -1.600260        13.259220
BFGS:    5 15:51:29       -2.284842        14.132302
BFGS:    6 15:51:29       -3.014430        15.057020
BFGS:    7 15:51:29       -3.790943        16.001086
BFGS:    8 15:51:29       -4.613471        16.874455
BFGS:    9 15:51:29       -5.473320        17.429162
BFGS:   10 15:51:29       -6.340193        16.978339
BFGS:   11 15:51:29       -7.128391        13.942350
BFGS:   12 15:51:29       -7.665363         6.931258
BFGS:   13 15:51:29       -7.803639         1.073561
BFGS:   14 15:51:29       -7.808096         0.150403
BFGS:   15 15:51:29       -7.808779         0.130834
BFGS:   16 15:51:29       -7.810526         0.409776
BFGS:   17 15:51:29       -7.815085         0.950520
BFGS:   18 15:51:29       -7.822790         1.418919
BFGS:   19 15:51:29       -7.830823         1.604996
BFGS:   20 15:51:29       -7.839116         1.614737
BFGS:   21 15:51:29       -7.847227         1.503789
BFGS:   22 15:51:29       -7.854668         1.310264
BFGS:   23 15:51:29       -7.861025         1.064527
BFGS:   24 15:51:29       -7.866032         0.792094
BFGS:   25 15:51:29       -7.869595         0.515554
BFGS:   26 15:51:29       -7.871796         0.257002
BFGS:   27 15:51:29       -7.872893         0.041743
BFGS:   28 15:51:30       -7.873272         0.085244
BFGS:   29 15:51:30       -7.873368         0.094871
BFGS:   30 15:51:30       -7.873424         0.056664
BFGS:   31 15:51:30       -7.873434         0.016611
BFGS:   32 15:51:30       -7.873434         0.003402
BFGS:   33 15:51:30       -7.873435         0.000550
BFGS:   34 15:51:30       -7.873435         0.000118
BFGS:   35 15:51:30       -7.873435         0.000020
BFGS:   36 15:51:30       -7.873435         0.000001
BFGS:   37 15:51:30       -7.873435         0.000000
Minimization converged after 37 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6864727180368547e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Cl', 'H', 'H']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 1.51433296e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[6.1046440719396475, -3.910688144745489e-35, 1.2539499111644665e-32], [-1.7302819340954447e-35, 6.1046440719396475, 4.5032675329749245e-17], [-2.078753020968034e-32, 3.278282028392e-17, 3.564419901655926]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.19048741e-12 -4.19048741e-12 -1.68647272e-10 -3.24658351e-26
 -1.06211740e-33 -2.06553482e-49]
energy per atom =  -1.9683585269908666
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0