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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 12:37:24      -76.926560         0.257021
BFGS:    1 12:37:24      -76.929309         0.213189
BFGS:    2 12:37:24      -76.933602         0.163116
BFGS:    3 12:37:24      -76.936744         0.176906
BFGS:    4 12:37:24      -76.941470         0.179891
BFGS:    5 12:37:25      -76.942892         0.089802
BFGS:    6 12:37:25      -76.943206         0.027773
BFGS:    7 12:37:25      -76.943301         0.024278
BFGS:    8 12:37:25      -76.943379         0.018480
BFGS:    9 12:37:25      -76.943404         0.010496
BFGS:   10 12:37:25      -76.943409         0.007418
BFGS:   11 12:37:25      -76.943411         0.006133
BFGS:   12 12:37:25      -76.943417         0.007090
BFGS:   13 12:37:25      -76.943427         0.011909
BFGS:   14 12:37:25      -76.943442         0.013103
BFGS:   15 12:37:25      -76.943452         0.007734
BFGS:   16 12:37:25      -76.943455         0.001868
BFGS:   17 12:37:25      -76.943455         0.000115
BFGS:   18 12:37:25      -76.943455         0.000020
BFGS:   19 12:37:25      -76.943455         0.000008
BFGS:   20 12:37:25      -76.943455         0.000005
BFGS:   21 12:37:25      -76.943455         0.000004
BFGS:   22 12:37:25      -76.943455         0.000003
BFGS:   23 12:37:25      -76.943455         0.000001
BFGS:   24 12:37:25      -76.943455         0.000000
BFGS:   25 12:37:25      -76.943455         0.000000
BFGS:   26 12:37:25      -76.943455         0.000000
BFGS:   27 12:37:25      -76.943455         0.000000
BFGS:   28 12:37:25      -76.943455         0.000000
Minimization converged after 28 steps.
Maximum force component: 5.188200979944214e-09 eV/Angstrom
Maximum stress component: 2.1538980178428044e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 4.04395981e-36 1.25110000e-01]
 [0.00000000e+00 6.95818709e-36 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]
 [2.49855948e-37 0.00000000e+00 1.10000269e-04]
 [0.00000000e+00 1.13434041e-36 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([[3.083000337732226, -6.790487731996665e-19, 1.2558538922702552e-37], [-1.541500168866113, 2.6699566123521117, 2.718345669498355e-37], [6.30979065276487e-37, 2.3501302998574025e-36, 15.103555407674946]])
forces =  [[ 3.04007305e-31  1.75518699e-31  6.80082213e-10]
 [-1.01335768e-31  1.75518699e-31  6.80082213e-10]
 [ 1.20993495e-46 -3.51037398e-31  2.81608470e-09]
 [-2.02671536e-31 -3.51037398e-31  2.81608470e-09]
 [-2.02671536e-31 -3.51037398e-31  3.98999811e-09]
 [ 1.66689578e-46  6.20848218e-46  3.98999811e-09]
 [ 4.05343073e-31  7.02074797e-31 -8.21231749e-10]
 [ 6.08014609e-31  3.51037398e-31 -8.21231749e-10]
 [-2.53339421e-32  4.38796748e-32 -1.47672918e-09]
 [-6.16931030e-47 -2.29780731e-46 -1.47672918e-09]
 [-1.11469345e-30  5.26556098e-31 -5.18820098e-09]
 [ 6.08014609e-31 -7.02074797e-31 -5.18820098e-09]]
stress =  [ 5.65514342e-11  5.65514342e-11 -2.15389802e-10  1.79116472e-44
  6.20488481e-45 -6.22969685e-27]
energy per atom =  -6.411954566869774
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0