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_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== 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      -12.071441        0.5094
BFGS:    1 13:22:58      -12.079210        0.4345
BFGS:    2 13:22:58      -12.099045        0.1069
BFGS:    3 13:22:58      -12.099703        0.1155
BFGS:    4 13:22:58      -12.099959        0.1111
BFGS:    5 13:22:58      -12.102036        0.0330
BFGS:    6 13:22:58      -12.102163        0.0135
BFGS:    7 13:22:58      -12.102178        0.0004
BFGS:    8 13:22:58      -12.102178        0.0000
BFGS:    9 13:22:58      -12.102178        0.0000
Minimization converged after 9 steps.
Maximum force component: 5.591043916876982e-32 eV/Angstrom
Maximum stress component: 4.410901301539075e-10 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 1.06019171e-54]
 [6.66666667e-01 3.33333333e-01 1.81811897e-36]]
cellpar =  Cell([[3.9282857871798718, -1.822598857937168e-18, 1.2679373232479458e-38], [-1.9641428935899359, 3.4019952850231188, 1.2784882541243972e-38], [-3.24540464952486e-37, -1.2913108479783525e-36, 2.4619337870041167]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.22799071e-32 -5.59104392e-32 -2.10114459e-70]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-3.29452095e-10 -3.29452095e-10 -4.41090130e-10 -7.66494698e-35
  2.65521552e-35  1.07901905e-26]
energy per atom =  -4.034059345252593
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0