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 13:16:42      -10.839508         2.424404
BFGS:    1 13:16:42      -11.001188         2.224567
BFGS:    2 13:16:42      -11.207177         1.868673
BFGS:    3 13:16:42      -11.369119         1.326553
BFGS:    4 13:16:42      -11.466686         0.602821
BFGS:    5 13:16:42      -11.495778         0.681482
BFGS:    6 13:16:42      -11.501873         0.565718
BFGS:    7 13:16:42      -11.514975         0.047862
BFGS:    8 13:16:42      -11.515054         0.004202
BFGS:    9 13:16:42      -11.515055         0.000021
BFGS:   10 13:16:42      -11.515055         0.000000
BFGS:   11 13:16:42      -11.515055         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.209210184657293e-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 5.01544256e-37]
 [6.66666667e-01 3.33333333e-01 7.49408380e-37]]
cellpar =  Cell([[3.6696901551496635, -1.4605499959654012e-17, -8.77778839815004e-37], [-1.8348450775748317, 3.178044898377266, -3.817716520003124e-37], [-6.0170860568335914e-36, 6.378435406028517e-36, 2.5658522873664924]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.20921018e-12 -9.20921018e-12  8.27677121e-13  8.18768057e-34
  1.09088298e-34  2.70547890e-27]
energy per atom =  -3.8383515572494904
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0