element(s):
['Al', 'Ti']
AFLOW prototype label:
A2B_oC12_65_acg_h
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523']
model name:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Al', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.5        0.         0.5       ]
 [0.67226996 0.         0.        ]
 [0.84252523 0.         0.5       ]]
spacegroup =  65
cell =  [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:49:48      -50.383762        0.9462
BFGS:    1 09:49:48      -50.432950        0.7813
BFGS:    2 09:49:48      -50.539340        0.1959
BFGS:    3 09:49:48      -50.550868        0.1719
BFGS:    4 09:49:48      -50.553411        0.1588
BFGS:    5 09:49:48      -50.563763        0.1309
BFGS:    6 09:49:48      -50.567187        0.1227
BFGS:    7 09:49:48      -50.568765        0.1211
BFGS:    8 09:49:48      -50.569983        0.1200
BFGS:    9 09:49:48      -50.573016        0.1140
BFGS:   10 09:49:48      -50.578237        0.1434
BFGS:   11 09:49:48      -50.584013        0.1459
BFGS:   12 09:49:48      -50.588874        0.0893
BFGS:   13 09:49:48      -50.590311        0.0313
BFGS:   14 09:49:48      -50.590451        0.0253
BFGS:   15 09:49:48      -50.590477        0.0217
BFGS:   16 09:49:48      -50.590514        0.0174
BFGS:   17 09:49:48      -50.590578        0.0115
BFGS:   18 09:49:48      -50.590633        0.0074
BFGS:   19 09:49:48      -50.590656        0.0078
BFGS:   20 09:49:48      -50.590660        0.0064
BFGS:   21 09:49:48      -50.590661        0.0056
BFGS:   22 09:49:48      -50.590664        0.0051
BFGS:   23 09:49:48      -50.590669        0.0058
BFGS:   24 09:49:48      -50.590679        0.0054
BFGS:   25 09:49:48      -50.590687        0.0032
BFGS:   26 09:49:48      -50.590690        0.0011
BFGS:   27 09:49:48      -50.590691        0.0002
BFGS:   28 09:49:48      -50.590691        0.0000
BFGS:   29 09:49:48      -50.590691        0.0000
BFGS:   30 09:49:48      -50.590691        0.0000
BFGS:   31 09:49:48      -50.590691        0.0000
Minimization converged after 31 steps.
Maximum force component: 1.4433049432254628e-09 eV/Angstrom
Maximum stress component: 5.794275759329243e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [1.72738237e-54 5.00000000e-01 5.00000000e-01]
 [6.67052544e-01 0.00000000e+00 2.35245807e-36]
 [3.32947456e-01 1.76324153e-38 0.00000000e+00]
 [1.67052544e-01 5.00000000e-01 3.87030367e-36]
 [8.32947456e-01 5.00000000e-01 0.00000000e+00]
 [8.35335721e-01 0.00000000e+00 5.00000000e-01]
 [1.64664279e-01 1.76325946e-37 5.00000000e-01]
 [3.35335721e-01 5.00000000e-01 5.00000000e-01]
 [6.64664279e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[12.088217808300389, 1.6549348955677844e-36, 0.0], [3.1905961834902465e-37, 4.043125353013156, 0.0], [0.0, 0.0, 4.046139370061112]])
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]
 [ 1.44330494e-09 -6.22942095e-33  6.23406478e-33]
 [-1.44330494e-09 -2.49176838e-32 -6.23406478e-33]
 [ 1.44330494e-09 -2.49176838e-32  6.23406478e-33]
 [-1.44330494e-09 -3.11471047e-33 -6.23406478e-33]
 [ 2.33167795e-10  4.98353676e-32  0.00000000e+00]
 [-2.33167795e-10 -3.19217875e-47  6.23406478e-33]
 [ 2.33167795e-10  2.49176838e-32  0.00000000e+00]
 [-2.33167795e-10 -3.19217875e-47  6.23406478e-33]]
stress =  [2.57799553e-11 5.27056773e-11 5.79427576e-11 0.00000000e+00
 0.00000000e+00 5.04395232e-34]
energy per atom =  -4.215890895178753
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0