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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 17:32:53      -35.156817         1.214017
BFGS:    1 17:32:54      -35.220334         1.148393
BFGS:    2 17:32:54      -35.341144         0.952463
BFGS:    3 17:32:54      -35.413708         0.734735
BFGS:    4 17:32:54      -35.469100         0.605396
BFGS:    5 17:32:54      -35.523709         0.656784
BFGS:    6 17:32:54      -35.578847         0.571229
BFGS:    7 17:32:54      -35.625492         0.353928
BFGS:    8 17:32:54      -35.647669         0.445356
BFGS:    9 17:32:54      -35.651388         0.452099
BFGS:   10 17:32:54      -35.665743         0.410671
BFGS:   11 17:32:54      -35.678627         0.327555
BFGS:   12 17:32:54      -35.690882         0.252127
BFGS:   13 17:32:54      -35.701565         0.187639
BFGS:   14 17:32:54      -35.707742         0.053924
BFGS:   15 17:32:54      -35.708069         0.012701
BFGS:   16 17:32:54      -35.708108         0.001787
BFGS:   17 17:32:54      -35.708109         0.000165
BFGS:   18 17:32:54      -35.708109         0.000010
BFGS:   19 17:32:54      -35.708109         0.000001
BFGS:   20 17:32:54      -35.708109         0.000000
BFGS:   21 17:32:54      -35.708109         0.000000
BFGS:   22 17:32:54      -35.708109         0.000000
Minimization converged after 22 steps.
Maximum force component: 7.508363249416412e-10 eV/Angstrom
Maximum stress component: 2.4978877492358756e-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 3.13499426e-33]
 [1.80462938e-01 1.80462938e-01 1.95937141e-33]
 [1.80462938e-01 8.19537062e-01 3.13499426e-33]
 [8.19537062e-01 1.80462938e-01 1.95937141e-33]
 [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([[6.305401899122497, 6.50440023723488e-36, 2.71225795901657e-33], [1.981624592764494e-35, 6.305401899122501, 5.650348556046794e-17], [-9.756064613131232e-33, 3.2107868097568257e-17, 3.931730208005377]])
forces =  [[ 7.50836325e-10  7.50836325e-10  6.72834920e-27]
 [-7.50836325e-10 -7.50836325e-10 -6.72831286e-27]
 [-7.50836325e-10  7.50836325e-10  6.72832497e-27]
 [ 7.50836325e-10 -7.50836325e-10 -6.72833406e-27]
 [ 7.50836325e-10  7.50836325e-10  6.72834920e-27]
 [-7.50836325e-10 -7.50836325e-10 -6.72831286e-27]
 [-7.50836325e-10  7.50836325e-10  6.72832800e-27]
 [ 7.50836325e-10 -7.50836325e-10 -6.72833709e-27]]
stress =  [ 2.49788775e-11  2.49788775e-11 -1.11248236e-11 -2.88354297e-27
  1.55372445e-35 -6.49369831e-52]
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