element(s):
['Fe', 'N']
AFLOW prototype label:
A4B_cP5_221_ac_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9158']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'N']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.9158, 0, 0], [0, 3.9158, 0], [0, 0, 3.9158]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:38:15      -57.718900         4.356109
BFGS:    1 15:38:15      -58.211287         2.125596
BFGS:    2 15:38:15      -58.333382         0.486735
BFGS:    3 15:38:15      -58.339686         0.023387
BFGS:    4 15:38:15      -58.339700         0.000601
BFGS:    5 15:38:15      -58.339700         0.000001
BFGS:    6 15:38:15      -58.339700         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.545303385369615e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'N']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.44769548e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 6.25957491e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 9.38936237e-36]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.845967920338276, -1.9504822029315716e-32, -3.935360597259562e-34], [-2.5870358711564535e-34, 3.845967920338276, 1.163109470349311e-19], [1.896224704006283e-33, 1.1631094703492668e-19, 3.845967920338276]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 9.54530339e-13  9.54530339e-13  9.54530339e-13 -2.87806163e-29
  2.77771632e-34 -8.36932364e-51]
energy per atom =  -11.667939927462362
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0