element(s):
['C', 'Fe']
AFLOW prototype label:
AB2_hP3_191_a_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9831', '0.6320956']
model name:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[3.9831, 0, 0], [-1.99155, 3.4494657858138, 0], [0, 0, 2.5177]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:22:58      -10.839508        2.4244
BFGS:    1 13:22:58      -11.001188        2.2246
BFGS:    2 13:22:58      -11.207177        1.8687
BFGS:    3 13:22:58      -11.369119        1.3266
BFGS:    4 13:22:58      -11.466686        0.6028
BFGS:    5 13:22:58      -11.495778        0.6815
BFGS:    6 13:22:58      -11.501873        0.5657
BFGS:    7 13:22:58      -11.514975        0.0479
BFGS:    8 13:22:58      -11.515054        0.0042
BFGS:    9 13:22:58      -11.515055        0.0000
BFGS:   10 13:22:58      -11.515055        0.0000
BFGS:   11 13:22:58      -11.515055        0.0000
Minimization converged after 11 steps.
Maximum force component: 7.237187744179998e-31 eV/Angstrom
Maximum stress component: 9.209604333903325e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.33333333e-01 6.66666667e-01 0.00000000e+00]
 [6.66666667e-01 3.33333333e-01 8.55939744e-36]]
cellpar =  Cell([[3.669690155149664, -1.779117006738074e-17, 3.1418626221495826e-36], [-1.834845077574832, 3.1780448983772653, 8.509170476116673e-36], [-4.4572800870160976e-36, -1.5604992457225863e-35, 2.565852287366492]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 7.23718774e-31 -4.17839229e-31 -7.05676555e-67]
 [-7.23718774e-31  4.17839229e-31  7.05676555e-67]]
stress =  [-9.20960433e-12 -9.20960433e-12  8.26638285e-13 -1.00771453e-33
 -1.78141110e-47  1.70477872e-27]
energy per atom =  -3.838351557249489
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0