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 09:42:13      -78.955589        8.5137
BFGS:    1 09:42:13      -80.134101        7.2166
BFGS:    2 09:42:13      -81.125449        6.0170
BFGS:    3 09:42:13      -81.943738        4.9081
BFGS:    4 09:42:13      -82.602113        3.8838
BFGS:    5 09:42:13      -83.113469        2.9442
BFGS:    6 09:42:13      -83.488790        2.0719
BFGS:    7 09:42:13      -83.738456        1.2680
BFGS:    8 09:42:13      -83.873947        0.5613
BFGS:    9 09:42:13      -83.907920        0.0152
BFGS:   10 09:42:13      -83.907946        0.0005
BFGS:   11 09:42:13      -83.907946        0.0000
BFGS:   12 09:42:13      -83.907946        0.0000
Minimization converged after 12 steps.
Maximum force component: 6.833292359944523e-30 eV/Angstrom
Maximum stress component: 6.67591761710086e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[7.03337461e-37 1.25386064e-37 1.25386064e-37]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.74369493e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 3.35873021e-37]
 [1.37041519e-36 5.00000000e-01 0.00000000e+00]
 [4.31978875e-37 0.00000000e+00 5.00000000e-01]
 [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]]
cellpar =  Cell([[6.706240383188631, -3.311068695739175e-33, -2.952949550381667e-34], [4.057797094916696e-34, 6.706240383188631, -5.75744102246039e-18], [-2.421589056018092e-35, -5.757441022460388e-18, 6.706240383188631]])
forces =  [[ 2.58148194e-67  3.44419978e-33 -1.37767991e-32]
 [-6.88839956e-33 -6.88839956e-33 -6.88839956e-33]
 [ 2.48736580e-68  5.91382830e-51 -6.88839956e-33]
 [-4.16801756e-67 -6.88839956e-33  5.91382830e-51]
 [ 5.51071965e-32 -6.88839956e-32  4.13303973e-32]
 [ 3.97978528e-67  9.46212528e-50 -1.10214393e-31]
 [-9.33098145e-67 -1.37767991e-32  2.75535982e-32]
 [ 4.13303973e-32 -8.26607947e-32 -1.37767991e-32]
 [ 4.40857572e-30  1.21235832e-30 -6.83329236e-30]
 [-3.23754779e-31  2.61759183e-30 -6.88839956e-31]
 [ 4.60145090e-30  1.43278711e-30  4.95964768e-30]
 [-6.61286357e-31 -3.31174385e-48  3.85750375e-30]]
stress =  [-6.67591762e-13 -6.67591762e-13 -6.67591762e-13  1.94265458e-29
 -7.30854556e-34  1.09240243e-51]
energy per atom =  -6.992328809571926
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0