element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8731', '2.2419509']
model name:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.8731, 0, 0], [0, 3.8731, 0], [0, 0, 8.6833]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:54:24      -32.126623        0.6901
BFGS:    1 13:54:24      -32.143388        0.6868
BFGS:    2 13:54:24      -32.219928        0.6655
BFGS:    3 13:54:24      -32.284715        0.6389
BFGS:    4 13:54:24      -32.339129        0.6072
BFGS:    5 13:54:24      -32.384321        0.5705
BFGS:    6 13:54:24      -32.421266        0.5288
BFGS:    7 13:54:24      -32.450802        0.4823
BFGS:    8 13:54:24      -32.473672        0.4309
BFGS:    9 13:54:24      -32.490559        0.3743
BFGS:   10 13:54:24      -32.502130        0.3119
BFGS:   11 13:54:24      -32.509125        0.2422
BFGS:   12 13:54:24      -32.512583        0.1639
BFGS:   13 13:54:24      -32.514266        0.1413
BFGS:   14 13:54:24      -32.518421        0.0749
BFGS:   15 13:54:24      -32.520094        0.0214
BFGS:   16 13:54:24      -32.520482        0.0083
BFGS:   17 13:54:24      -32.520497        0.0011
BFGS:   18 13:54:24      -32.520497        0.0000
BFGS:   19 13:54:24      -32.520497        0.0000
BFGS:   20 13:54:24      -32.520497        0.0000
Minimization converged after 20 steps.
Maximum force component: 7.937578403335655e-31 eV/Angstrom
Maximum stress component: 5.370435805862934e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 6.10576397e-33 2.50000000e-01]
 [8.02796032e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 2.74759379e-32 7.50000000e-01]
 [0.00000000e+00 1.22115279e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.037480549923994, -7.571402558565168e-37, 3.810013920258876e-32], [-9.61602058343664e-38, 4.037480549923995, 5.919208544344199e-17], [1.1938718226933491e-32, 1.2937029649521896e-16, 8.049660821877659]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.97657900e-32 -7.46486850e-32 -1.09439817e-48]
 [ 1.17724614e-63  9.95315800e-32  7.93757840e-31]
 [ 4.97657900e-32  2.48828950e-32 -2.48049325e-32]
 [ 4.97657900e-32 -7.46486850e-32  4.15482620e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 2.41366482e-11  2.41366482e-11  5.37043581e-10 -5.35883931e-25
  4.74070004e-35 -4.73031464e-50]
energy per atom =  -4.065062109231519
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0