element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP10_156_2a2bc_2a2bc
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates =  [[3.3333333e-01 6.6666667e-01 1.5006489e-01]
 [3.3333333e-01 6.6666667e-01 7.5008767e-01]
 [0.0000000e+00 0.0000000e+00 5.4971634e-01]
 [0.0000000e+00 0.0000000e+00 9.5039510e-01]
 [6.6666667e-01 3.3333333e-01 3.4996937e-01]
 [3.3333333e-01 6.6666667e-01 1.1035469e-04]
 [3.3333333e-01 6.6666667e-01 5.9980949e-01]
 [0.0000000e+00 0.0000000e+00 3.9975113e-01]
 [0.0000000e+00 0.0000000e+00 8.0010106e-01]
 [6.6666667e-01 3.3333333e-01 1.9994208e-01]]
spacegroup =  156
cell =  [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:34:02      -63.271870         0.314843
BFGS:    1 12:34:02      -63.276462         0.290294
BFGS:    2 12:34:02      -63.293773         0.405657
BFGS:    3 12:34:02      -63.299245         0.333701
BFGS:    4 12:34:02      -63.303334         0.103910
BFGS:    5 12:34:02      -63.303847         0.075392
BFGS:    6 12:34:02      -63.304167         0.045444
BFGS:    7 12:34:02      -63.304303         0.036458
BFGS:    8 12:34:02      -63.304417         0.040871
BFGS:    9 12:34:02      -63.304502         0.035696
BFGS:   10 12:34:02      -63.304545         0.015310
BFGS:   11 12:34:03      -63.304555         0.005919
BFGS:   12 12:34:03      -63.304557         0.006582
BFGS:   13 12:34:03      -63.304561         0.006987
BFGS:   14 12:34:03      -63.304568         0.010247
BFGS:   15 12:34:03      -63.304576         0.011069
BFGS:   16 12:34:03      -63.304582         0.006604
BFGS:   17 12:34:03      -63.304583         0.001593
BFGS:   18 12:34:03      -63.304584         0.000293
BFGS:   19 12:34:03      -63.304584         0.000217
BFGS:   20 12:34:03      -63.304584         0.000122
BFGS:   21 12:34:03      -63.304584         0.000071
BFGS:   22 12:34:03      -63.304584         0.000084
BFGS:   23 12:34:03      -63.304584         0.000068
BFGS:   24 12:34:03      -63.304584         0.000030
BFGS:   25 12:34:04      -63.304584         0.000005
BFGS:   26 12:34:04      -63.304584         0.000001
BFGS:   27 12:34:04      -63.304584         0.000000
BFGS:   28 12:34:04      -63.304584         0.000000
Minimization converged after 28 steps.
Maximum force component: 7.180885219781885e-09 eV/Angstrom
Maximum stress component: 4.889481240610053e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 1.49401611e-01]
 [3.33333330e-01 6.66666670e-01 7.50423601e-01]
 [9.99999997e-01 3.33333328e-09 5.51017560e-01]
 [9.99999997e-01 3.33333328e-09 9.49206340e-01]
 [6.66666663e-01 3.33333337e-01 3.50167174e-01]
 [3.33333330e-01 6.66666670e-01 9.98905458e-01]
 [3.33333330e-01 6.66666670e-01 6.00816078e-01]
 [9.99999997e-01 3.33333328e-09 4.00633976e-01]
 [9.99999997e-01 3.33333328e-09 7.99501373e-01]
 [6.66666663e-01 3.33333337e-01 1.99874315e-01]]
cellpar =  Cell([[3.076489227737895, -2.1624986197462784e-18, -1.855426327862677e-40], [-1.5382446138689474, 2.664317825690185, 2.0226822684045446e-38], [-7.580251102359269e-40, -2.117253817466525e-39, 12.555898168702608]])
forces =  [[-4.04487013e-31  3.50296029e-31 -9.22302235e-11]
 [ 2.71452184e-49  7.58198065e-49 -4.49632331e-09]
 [-1.90594859e-49 -5.32353992e-49  3.15700577e-09]
 [-7.83693587e-31  7.00592057e-31  3.18626769e-09]
 [ 4.04487013e-31 -3.50296029e-31  1.43761536e-09]
 [-7.33132711e-31  7.00592057e-31  5.99307473e-09]
 [ 2.02243506e-31 -8.61801571e-49  4.26767732e-09]
 [ 3.03365260e-31 -3.50296029e-31 -1.84808002e-10]
 [-1.01121753e-31  1.28196524e-48 -7.18088522e-09]
 [-4.04487013e-31  3.50296029e-31 -6.08738215e-09]]
stress =  [ 4.49214415e-12  4.49214415e-12 -4.88948124e-11 -1.28964449e-47
 -4.59839625e-48 -1.09852997e-27]
energy per atom =  -6.330458359919611
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0