element(s):
['Ce', 'Cl', 'O']
AFLOW prototype label:
ABC_tP6_129_c_c_a
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1523', '1.6611276', '0.17368255', '0.62806213']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'Cl', 'O']
representative atom coordinates =  [[0.         0.5        0.17368255]
 [0.         0.5        0.62806213]
 [0.         0.         0.        ]]
spacegroup =  129
cell =  [[4.1523, 0, 0], [0, 4.1523, 0], [0, 0, 6.8975]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:02:42      -29.989384         1.279430
BFGS:    1 19:02:42      -30.051027         1.063009
BFGS:    2 19:02:42      -30.187219         0.838103
BFGS:    3 19:02:42      -30.276920         0.777330
BFGS:    4 19:02:42      -30.323254         0.696711
BFGS:    5 19:02:42      -30.353916         0.596216
BFGS:    6 19:02:42      -30.380414         0.569077
BFGS:    7 19:02:42      -30.404344         0.477060
BFGS:    8 19:02:42      -30.423288         0.287604
BFGS:    9 19:02:43      -30.431479         0.155837
BFGS:   10 19:02:43      -30.434068         0.137040
BFGS:   11 19:02:43      -30.436404         0.136907
BFGS:   12 19:02:43      -30.439690         0.149220
BFGS:   13 19:02:43      -30.445623         0.199772
BFGS:   14 19:02:43      -30.453418         0.185644
BFGS:   15 19:02:43      -30.459323         0.104978
BFGS:   16 19:02:43      -30.462524         0.107772
BFGS:   17 19:02:43      -30.463218         0.097548
BFGS:   18 19:02:43      -30.463762         0.084803
BFGS:   19 19:02:43      -30.464986         0.057159
BFGS:   20 19:02:43      -30.466650         0.043070
BFGS:   21 19:02:43      -30.468037         0.020905
BFGS:   22 19:02:43      -30.468557         0.007370
BFGS:   23 19:02:43      -30.468641         0.001400
BFGS:   24 19:02:43      -30.468643         0.000097
BFGS:   25 19:02:43      -30.468643         0.000005
BFGS:   26 19:02:43      -30.468643         0.000001
BFGS:   27 19:02:43      -30.468643         0.000000
BFGS:   28 19:02:43      -30.468643         0.000000
BFGS:   29 19:02:43      -30.468643         0.000000
Minimization converged after 29 steps.
Maximum force component: 1.64996382986766e-09 eV/Angstrom
Maximum stress component: 7.87286239993915e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Cl', 'Cl', 'O', 'O']
basis =  [[0.00000000e+00 5.00000000e-01 1.48262509e-01]
 [5.00000000e-01 1.09618871e-33 8.51737491e-01]
 [3.53473429e-33 5.00000000e-01 6.24029042e-01]
 [5.00000000e-01 0.00000000e+00 3.75970958e-01]
 [1.62097257e-33 0.00000000e+00 6.30579681e-36]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.216638833224839, 8.087095054925036e-37, -5.964383879874777e-38], [1.000552124081149e-36, 4.216638833224839, 8.328706437829291e-18], [3.1564051237038057e-52, 1.2554040137210073e-17, 7.627303132075785]])
forces =  [[ 6.82804219e-62  2.71575811e-27  1.64996383e-09]
 [-6.82804157e-62 -2.71573213e-27 -1.64996383e-09]
 [-1.60258796e-63 -6.37400864e-29 -3.87257772e-11]
 [ 2.59870432e-32  6.37270929e-29  3.87257772e-11]
 [-3.08318927e-69 -1.29935216e-32 -2.56648082e-50]
 [ 7.78113938e-84  3.09480983e-49  1.88027539e-31]]
stress =  [-6.30821187e-12 -6.30821187e-12 -7.87286240e-12 -4.20457629e-29
  7.66501562e-34 -6.33529198e-51]
energy per atom =  -5.041889244850281
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0