element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP12_186_a2b_a2b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977']
model name:
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'Si', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.2540823e-01]
 [3.3333333e-01 6.6666667e-01 7.9179857e-01]
 [3.3333333e-01 6.6666667e-01 4.5829706e-01]
 [0.0000000e+00 0.0000000e+00 6.1691626e-05]
 [3.3333333e-01 6.6666667e-01 6.6680468e-01]
 [3.3333333e-01 6.6666667e-01 3.3328977e-01]]
spacegroup =  186
cell =  [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:35:05      -76.926778         0.257187
BFGS:    1 11:35:05      -76.929529         0.213356
BFGS:    2 11:35:05      -76.933834         0.163245
BFGS:    3 11:35:05      -76.936982         0.177119
BFGS:    4 11:35:05      -76.941716         0.179971
BFGS:    5 11:35:05      -76.943138         0.089787
BFGS:    6 11:35:05      -76.943453         0.027776
BFGS:    7 11:35:05      -76.943548         0.024280
BFGS:    8 11:35:05      -76.943625         0.018474
BFGS:    9 11:35:05      -76.943651         0.010495
BFGS:   10 11:35:05      -76.943656         0.007417
BFGS:   11 11:35:05      -76.943658         0.006133
BFGS:   12 11:35:05      -76.943664         0.007091
BFGS:   13 11:35:05      -76.943674         0.011908
BFGS:   14 11:35:05      -76.943689         0.013100
BFGS:   15 11:35:05      -76.943699         0.007730
BFGS:   16 11:35:06      -76.943701         0.001866
BFGS:   17 11:35:06      -76.943701         0.000115
BFGS:   18 11:35:06      -76.943701         0.000020
BFGS:   19 11:35:06      -76.943701         0.000008
BFGS:   20 11:35:06      -76.943701         0.000005
BFGS:   21 11:35:06      -76.943701         0.000004
BFGS:   22 11:35:06      -76.943701         0.000003
BFGS:   23 11:35:06      -76.943701         0.000001
BFGS:   24 11:35:06      -76.943701         0.000000
BFGS:   25 11:35:06      -76.943701         0.000000
BFGS:   26 11:35:06      -76.943701         0.000000
BFGS:   27 11:35:06      -76.943701         0.000000
BFGS:   28 11:35:06      -76.943701         0.000000
Minimization converged after 28 steps.
Maximum force component: 5.17706122415973e-09 eV/Angstrom
Maximum stress component: 2.1500682267795416e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.85912117e-36 3.50966568e-37 1.25110000e-01]
 [0.00000000e+00 0.00000000e+00 6.25110000e-01]
 [3.33333333e-01 6.66666667e-01 7.91776667e-01]
 [6.66666667e-01 3.33333333e-01 2.91776667e-01]
 [3.33333333e-01 6.66666667e-01 4.58443334e-01]
 [6.66666667e-01 3.33333333e-01 9.58443334e-01]
 [0.00000000e+00 6.03481717e-37 1.10000269e-04]
 [9.01057782e-38 0.00000000e+00 5.00110000e-01]
 [3.33333333e-01 6.66666667e-01 6.66776667e-01]
 [6.66666667e-01 3.33333333e-01 1.66776667e-01]
 [3.33333333e-01 6.66666667e-01 3.33443334e-01]
 [6.66666667e-01 3.33333333e-01 8.33443334e-01]]
cellpar =  Cell([[3.0829872179684026, 1.4045129596503014e-18, -5.819497439404656e-37], [-1.5414936089842013, 2.6699452503033494, -7.560129616208827e-37], [-2.469669169052465e-36, -6.452216887873029e-36, 15.103491134221935]])
forces =  [[-2.40671425e-31  6.58192321e-32  6.80604462e-10]
 [ 2.53338342e-31 -8.77589761e-32  6.80604462e-10]
 [-4.58817901e-46 -1.19870007e-45  2.80594348e-09]
 [-4.58817901e-46 -1.19870007e-45  2.80594348e-09]
 [ 2.53338342e-31 -8.77589761e-32  3.98307454e-09]
 [-1.52003005e-31  8.77589761e-32  3.98307454e-09]
 [-3.54673679e-31  8.77589761e-32 -8.18721313e-10]
 [ 3.54673679e-31 -2.63276928e-31 -8.18721313e-10]
 [ 2.75748373e-31 -3.02092240e-31 -1.47383483e-09]
 [-3.42006762e-31  2.41337184e-31 -1.47383483e-09]
 [-1.01335337e-31 -1.75517952e-31 -5.17706122e-09]
 [-1.01335337e-31 -1.75517952e-31 -5.17706122e-09]]
stress =  [ 5.64278271e-11  5.64278271e-11 -2.15006823e-10  2.44529211e-33
  1.41179006e-33  1.45106752e-26]
energy per atom =  -6.411975118437835
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0