element(s):
['Al', 'Ti']
AFLOW prototype label:
AB2_cF12_216_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.4686']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.4686, 0, 0], [0, 6.4686, 0], [0, 0, 6.4686]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:58:16      -78.955589         8.513677
BFGS:    1 13:58:16      -80.134101         7.216633
BFGS:    2 13:58:17      -81.125449         6.016999
BFGS:    3 13:58:17      -81.943738         4.908124
BFGS:    4 13:58:17      -82.602113         3.883808
BFGS:    5 13:58:17      -83.113469         2.944190
BFGS:    6 13:58:17      -83.488790         2.071894
BFGS:    7 13:58:18      -83.738456         1.267987
BFGS:    8 13:58:18      -83.873947         0.561267
BFGS:    9 13:58:18      -83.907920         0.015161
BFGS:   10 13:58:18      -83.907946         0.000514
BFGS:   11 13:58:19      -83.907946         0.000000
BFGS:   12 13:58:19      -83.907946         0.000000
Minimization converged after 12 steps.
Maximum force component: 6.585309975914278e-30 eV/Angstrom
Maximum stress component: 6.675012047616211e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]
 [0.5  0.5  0.5 ]
 [0.5  0.   0.  ]
 [0.   0.5  0.  ]
 [0.   0.   0.5 ]
 [0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]]
cellpar =  Cell([[6.706240383188631, -5.012037769412186e-33, -5.740424840012009e-34], [-1.9528975178175883e-33, 6.706240383188631, -1.0196468348032572e-17], [-9.58504817858101e-33, -1.0196468348032566e-17, 6.706240383188631]])
forces =  [[ 1.37767991e-32 -2.75535982e-32  1.37767991e-32]
 [ 4.13303973e-32 -1.37767991e-32  1.37767991e-32]
 [ 2.75535982e-32 -2.09468626e-50  1.37767991e-32]
 [ 5.51071965e-32  1.37767991e-32  2.75535982e-32]
 [-1.10214393e-31  1.10214393e-31 -1.10214393e-31]
 [ 2.20428786e-31  8.37874505e-50 -5.51071965e-32]
 [ 3.30643179e-31  1.10214393e-31 -1.65321589e-31]
 [ 1.10214393e-31  3.30643179e-31 -1.10214393e-31]
 [ 1.32257271e-30  2.86557422e-30 -6.58530998e-30]
 [ 1.86417313e-30  1.29501912e-30 -9.64375938e-31]
 [-2.68647583e-31  2.86557422e-30  4.40857572e-30]
 [-2.20428786e-30 -3.08600300e-30 -1.54300150e-30]]
stress =  [-6.67501205e-13 -6.67501205e-13 -6.67501205e-13 -6.34884962e-29
 -1.46170911e-33  1.45194888e-49]
energy per atom =  -6.992328809571927
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0