element(s):
['Si']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6881', '0.57703982', '0.8213634']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.8213634 0.8213634 0.       ]]
spacegroup =  139
cell =  [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:14:17      -35.156817        1.2140
BFGS:    1 15:14:17      -35.220334        1.1484
BFGS:    2 15:14:17      -35.341144        0.9525
BFGS:    3 15:14:17      -35.413708        0.7347
BFGS:    4 15:14:17      -35.469100        0.6054
BFGS:    5 15:14:17      -35.523709        0.6568
BFGS:    6 15:14:17      -35.578847        0.5712
BFGS:    7 15:14:17      -35.625492        0.3539
BFGS:    8 15:14:17      -35.647669        0.4454
BFGS:    9 15:14:17      -35.651388        0.4521
BFGS:   10 15:14:17      -35.665743        0.4107
BFGS:   11 15:14:17      -35.678627        0.3276
BFGS:   12 15:14:17      -35.690882        0.2521
BFGS:   13 15:14:17      -35.701565        0.1876
BFGS:   14 15:14:17      -35.707742        0.0539
BFGS:   15 15:14:17      -35.708069        0.0127
BFGS:   16 15:14:17      -35.708108        0.0018
BFGS:   17 15:14:17      -35.708109        0.0002
BFGS:   18 15:14:17      -35.708109        0.0000
BFGS:   19 15:14:17      -35.708109        0.0000
BFGS:   20 15:14:17      -35.708109        0.0000
BFGS:   21 15:14:17      -35.708109        0.0000
BFGS:   22 15:14:17      -35.708109        0.0000
Minimization converged after 22 steps.
Maximum force component: 7.508342454683129e-10 eV/Angstrom
Maximum stress component: 2.4978983493577972e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.81953706 0.81953706 0.        ]
 [0.18046294 0.18046294 0.        ]
 [0.18046294 0.81953706 0.        ]
 [0.81953706 0.18046294 0.        ]
 [0.31953706 0.31953706 0.5       ]
 [0.68046294 0.68046294 0.5       ]
 [0.68046294 0.31953706 0.5       ]
 [0.31953706 0.68046294 0.5       ]]
cellpar =  Cell([[6.305401899122499, 5.9214353474367657e-36, -1.9299796970096524e-34], [2.2403901848707648e-35, 6.3054018991225, 4.055572339449085e-17], [-7.052514561084512e-33, 2.2092300638315464e-17, 3.9317302080053764]])
forces =  [[ 7.50834245e-10  7.50834245e-10  4.82929185e-27]
 [-7.50834245e-10 -7.50834245e-10 -4.82929185e-27]
 [-7.50834245e-10  7.50834245e-10  4.82929185e-27]
 [ 7.50834245e-10 -7.50834245e-10 -4.82929185e-27]
 [ 7.50834245e-10  7.50834245e-10  4.82929185e-27]
 [-7.50834245e-10 -7.50834245e-10 -4.82929185e-27]
 [-7.50834245e-10  7.50834245e-10  4.82929185e-27]
 [ 7.50834245e-10 -7.50834245e-10 -4.82929185e-27]]
stress =  [ 2.49789835e-11  2.49789835e-11 -1.11246929e-11 -1.05168857e-27
 -1.24297956e-34 -2.40296292e-50]
energy per atom =  -4.392778965118193
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0