element(s):
['Al', 'Ni', 'Ti']
AFLOW prototype label:
AB2C_cF16_225_a_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8906']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ni', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]
 [0.5  0.5  0.5 ]]
spacegroup =  225
cell =  [[5.8906, 0, 0], [0, 5.8906, 0], [0, 0, 5.8906]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:11:48     -208.792775         5.981319
BFGS:    1 17:11:48     -209.597295         4.752342
BFGS:    2 17:11:49     -210.216457         3.516011
BFGS:    3 17:11:49     -210.655851         2.354750
BFGS:    4 17:11:50     -210.926438         1.264599
BFGS:    5 17:11:50     -211.038599         0.241804
BFGS:    6 17:11:50     -211.043043         0.009453
BFGS:    7 17:11:51     -211.043050         0.000075
BFGS:    8 17:11:51     -211.043050         0.000000
BFGS:    9 17:11:51     -211.043050         0.000000
Minimization converged after 9 steps.
Maximum force component: 8.962946797730604e-30 eV/Angstrom
Maximum stress component: 2.9795281513683562e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.04190298e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [8.57117361e-50 5.00000000e-01 8.04190298e-36]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[5.987171040920032, -2.7927197495190198e-33, 7.543424613376234e-33], [2.791625112166321e-33, 5.987171040920032, -5.3514692979208945e-19], [-6.256006271853001e-32, -5.351469297920543e-19, 5.987171040920032]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.65671291e-30  1.18076129e-30  8.96294680e-30]
 [ 3.17790832e-30 -1.85108932e-30  3.20173879e-31]
 [-2.57369063e-30  1.82034032e-30 -6.39579033e-31]
 [ 2.55831613e-30 -1.29607001e-30 -4.15726371e-30]
 [-8.85570969e-31  9.83967743e-31 -8.79492691e-50]
 [ 2.45991936e-30 -2.52602969e-30 -6.74017904e-30]
 [ 1.67274516e-30 -2.35383534e-30  3.13639718e-31]
 [-2.14012984e-30  4.91983872e-32  5.75621130e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-2.97952815e-15 -2.97952815e-15 -2.97952815e-15  2.04062572e-33
 -1.77682613e-62  9.73947638e-65]
energy per atom =  -13.190190627180408
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0