element(s):
['C', 'Fe']
AFLOW prototype label:
AB3_hP8_182_c_g
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.998', '0.90814326', '0.31261232']
model name:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.31261232 0.         0.        ]]
spacegroup =  182
cell =  [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:21:51      -36.074360         3.048999
BFGS:    1 13:21:52      -36.595422         2.588851
BFGS:    2 13:21:52      -37.086701         2.458519
BFGS:    3 13:21:52      -37.516789         2.305856
BFGS:    4 13:21:52      -37.889913         2.133525
BFGS:    5 13:21:52      -38.209447         1.943830
BFGS:    6 13:21:52      -38.478643         1.738988
BFGS:    7 13:21:52      -38.701112         1.521303
BFGS:    8 13:21:52      -38.881149         1.293323
BFGS:    9 13:21:52      -39.023960         1.057974
BFGS:   10 13:21:52      -39.135771         0.818704
BFGS:   11 13:21:52      -39.223747         0.621037
BFGS:   12 13:21:52      -39.295503         0.676390
BFGS:   13 13:21:52      -39.357922         0.664430
BFGS:   14 13:21:52      -39.415052         0.542602
BFGS:   15 13:21:52      -39.458135         0.390223
BFGS:   16 13:21:52      -39.474447         0.285263
BFGS:   17 13:21:52      -39.480616         0.144816
BFGS:   18 13:21:52      -39.481045         0.126658
BFGS:   19 13:21:52      -39.482742         0.092220
BFGS:   20 13:21:52      -39.485115         0.106040
BFGS:   21 13:21:52      -39.487905         0.080277
BFGS:   22 13:21:52      -39.489125         0.030418
BFGS:   23 13:21:52      -39.489339         0.008202
BFGS:   24 13:21:52      -39.489352         0.000557
BFGS:   25 13:21:52      -39.489352         0.000037
BFGS:   26 13:21:52      -39.489352         0.000001
BFGS:   27 13:21:52      -39.489352         0.000000
BFGS:   28 13:21:52      -39.489352         0.000000
Minimization converged after 28 steps.
Maximum force component: 1.7540522686893174e-10 eV/Angstrom
Maximum stress component: 8.238157693731577e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [3.27831237e-01 3.33333344e-09 1.96879401e-34]
 [9.99999997e-01 3.27831243e-01 5.74236827e-33]
 [6.72168757e-01 6.72168763e-01 0.00000000e+00]
 [6.72168757e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.72168763e-01 5.00000000e-01]
 [3.27831237e-01 3.27831243e-01 5.00000000e-01]]
cellpar =  Cell([[4.532964115709585, -1.1973708396597137e-17, 9.496203144019375e-37], [-2.2664820578547924, 3.9256620786477647, -6.341444222701875e-37], [1.513371227955187e-36, 1.2533978148516193e-35, 4.285956632743032]])
forces =  [[ 3.97946466e-67  3.29585512e-66  1.12700788e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.75405227e-10  4.63070339e-28 -3.67460148e-47]
 [ 8.77026134e-11 -1.51905382e-10  2.45385235e-47]
 [ 8.77026134e-11  1.51905382e-10  7.04379923e-32]
 [ 1.75405227e-10 -4.63070339e-28 -1.92053588e-31]
 [-8.77026134e-11  1.51905382e-10  1.32071236e-31]
 [-8.77026134e-11 -1.51905382e-10  1.40875985e-31]]
stress =  [ 3.46749322e-12  3.46749322e-12 -8.23815769e-12 -7.32587956e-34
 -1.26887956e-33  4.81326158e-28]
energy per atom =  -4.936168968324535
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0