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 16:31:12      -35.156817         1.214017
BFGS:    1 16:31:12      -35.220334         1.148393
BFGS:    2 16:31:12      -35.341144         0.952463
BFGS:    3 16:31:12      -35.413708         0.734735
BFGS:    4 16:31:12      -35.469100         0.605396
BFGS:    5 16:31:12      -35.523709         0.656784
BFGS:    6 16:31:12      -35.578847         0.571229
BFGS:    7 16:31:12      -35.625492         0.353928
BFGS:    8 16:31:12      -35.647669         0.445356
BFGS:    9 16:31:13      -35.651388         0.452099
BFGS:   10 16:31:13      -35.665743         0.410671
BFGS:   11 16:31:13      -35.678627         0.327555
BFGS:   12 16:31:13      -35.690882         0.252127
BFGS:   13 16:31:13      -35.701565         0.187639
BFGS:   14 16:31:13      -35.707742         0.053924
BFGS:   15 16:31:13      -35.708069         0.012701
BFGS:   16 16:31:13      -35.708108         0.001787
BFGS:   17 16:31:13      -35.708109         0.000165
BFGS:   18 16:31:13      -35.708109         0.000010
BFGS:   19 16:31:13      -35.708109         0.000001
BFGS:   20 16:31:13      -35.708109         0.000000
BFGS:   21 16:31:13      -35.708109         0.000000
BFGS:   22 16:31:13      -35.708109         0.000000
Minimization converged after 22 steps.
Maximum force component: 7.508500802137418e-10 eV/Angstrom
Maximum stress component: 2.498000689285029e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.19537062e-01 8.19537062e-01 7.83748566e-34]
 [1.80462938e-01 1.80462938e-01 0.00000000e+00]
 [1.80462938e-01 8.19537062e-01 1.56749713e-33]
 [8.19537062e-01 1.80462938e-01 0.00000000e+00]
 [3.19537062e-01 3.19537062e-01 5.00000000e-01]
 [6.80462938e-01 6.80462938e-01 5.00000000e-01]
 [6.80462938e-01 3.19537062e-01 5.00000000e-01]
 [3.19537062e-01 6.80462938e-01 5.00000000e-01]]
cellpar =  Cell([[6.305401899122502, 1.0285066246242362e-35, -1.4472433354117986e-32], [6.453269075304077e-36, 6.305401899122502, 1.995147797442878e-17], [-5.982280108854511e-33, 9.793022236701966e-18, 3.9317302080053795]])
forces =  [[ 7.50850080e-10  7.50850080e-10  2.37582184e-27]
 [-7.50850080e-10 -7.50850080e-10 -2.37584607e-27]
 [-7.50850080e-10  7.50850080e-10  2.37581881e-27]
 [ 7.50850080e-10 -7.50850080e-10 -2.37583093e-27]
 [ 7.50850080e-10  7.50850080e-10  2.37582487e-27]
 [-7.50850080e-10 -7.50850080e-10 -2.37584001e-27]
 [-7.50850080e-10  7.50850080e-10  2.37583093e-27]
 [ 7.50850080e-10 -7.50850080e-10 -2.37583093e-27]]
stress =  [ 2.49800069e-11  2.49800069e-11 -1.11239606e-11  3.16699102e-27
  1.24297956e-34 -4.12394024e-50]
energy per atom =  -4.392778965118192
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0