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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 16:17:51      -23.671684         6.656663
BFGS:    1 16:17:51      -24.238274         3.310076
BFGS:    2 16:17:51      -24.363695         0.568427
BFGS:    3 16:17:51      -24.366348         0.098676
BFGS:    4 16:17:52      -24.366427         0.002970
BFGS:    5 16:17:52      -24.366427         0.000396
BFGS:    6 16:17:52      -24.366427         0.000113
BFGS:    7 16:17:52      -24.366427         0.000006
BFGS:    8 16:17:53      -24.366427         0.000000
BFGS:    9 16:17:53      -24.366427         0.000000
BFGS:   10 16:17:53      -24.366427         0.000000
Minimization converged after 10 steps.
Maximum force component: 3.345227320938581e-30 eV/Angstrom
Maximum stress component: 1.0227758216293501e-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 0.00000000e+00]
 [6.66666667e-01 3.33333333e-01 1.17919032e-35]]
cellpar =  Cell([[4.070956244436157, -3.0178723987081434e-17, -2.3995551085233964e-36], [-2.0354781222180787, 3.5255515253766063, -1.2866328438448854e-35], [-7.3027591552167695e-37, -7.310215936154241e-36, 2.4353814619053558]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.80999095e-30 -2.08587733e-30  6.66585002e-66]
 [-3.34522732e-30  1.15882074e-30 -2.65163045e-66]]
stress =  [-2.45133123e-13 -2.45133123e-13 -1.02277582e-10  1.04509824e-46
  1.17456077e-46 -1.28108511e-30]
energy per atom =  -8.122142472878002
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0