element(s):
['Fe', 'Ti']
AFLOW prototype label:
A2B_hP12_194_ah_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0668', '1.599629', '0.060950014', '0.8319995']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.8319995  0.663999   0.25      ]
 [0.33333333 0.66666667 0.06095001]]
spacegroup =  194
cell =  [[5.0668, 0, 0], [-2.5334, 4.387977515895, 0], [0, 0, 8.105]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 20:14:06     -120.529760        1.6774
BFGS:    1 20:14:06     -120.573291        2.1641
BFGS:    2 20:14:06     -120.689316        1.0238
BFGS:    3 20:14:06     -120.751481        0.5935
BFGS:    4 20:14:06     -120.779283        0.6355
BFGS:    5 20:14:06     -120.786496        0.4805
BFGS:    6 20:14:06     -120.793297        0.2065
BFGS:    7 20:14:06     -120.795619        0.1019
BFGS:    8 20:14:06     -120.795865        0.0202
BFGS:    9 20:14:06     -120.795874        0.0013
BFGS:   10 20:14:06     -120.795874        0.0001
BFGS:   11 20:14:06     -120.795874        0.0000
BFGS:   12 20:14:06     -120.795874        0.0000
BFGS:   13 20:14:06     -120.795874        0.0000
Minimization converged after 13 steps.
Maximum force component: 3.1341243327066346e-09 eV/Angstrom
Maximum stress component: 6.895808206920036e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.66475202e-53 0.00000000e+00 5.00000000e-01]
 [8.31531992e-01 6.63063984e-01 2.50000000e-01]
 [3.36936016e-01 1.68468008e-01 2.50000000e-01]
 [8.31531992e-01 1.68468008e-01 2.50000000e-01]
 [1.68468008e-01 3.36936016e-01 7.50000000e-01]
 [6.63063984e-01 8.31531992e-01 7.50000000e-01]
 [1.68468008e-01 8.31531992e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 6.27172745e-02]
 [6.66666667e-01 3.33333333e-01 5.62717274e-01]
 [6.66666667e-01 3.33333333e-01 9.37282726e-01]
 [3.33333333e-01 6.66666667e-01 4.37282726e-01]]
cellpar =  Cell([[5.012873511369442, 1.0202173418575073e-17, 4.9083167043633905e-37], [-2.506436755684721, 4.3412758068040365, 4.878969220458704e-37], [-1.60775963664247e-36, -6.323468573403312e-36, 8.160724961967622]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.85148498e-25 -1.26637413e-09  4.02354805e-31]
 [ 1.09671216e-09  6.33187064e-10 -2.01177403e-31]
 [-1.09671216e-09  6.33187064e-10 -4.28041156e-49]
 [-2.85148498e-25  1.26637413e-09 -2.68236537e-31]
 [-1.09671216e-09 -6.33187064e-10 -2.14339422e-46]
 [ 1.09671216e-09 -6.33187064e-10  4.28041156e-49]
 [-6.17459677e-46 -2.42852649e-45  3.13412433e-09]
 [-8.23845820e-31  2.85388564e-31  3.13412433e-09]
 [-2.47153746e-31  4.28082845e-31 -3.13412433e-09]
 [-1.64769164e-31 -2.85388564e-31 -3.13412433e-09]]
stress =  [ 6.89580821e-11  6.89580821e-11  2.83877724e-11 -9.27775869e-34
  1.60695494e-33 -3.30087245e-28]
energy per atom =  -10.066322833474663
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0