element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755']
model name:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.         0.91444432 0.25      ]
 [0.         0.64244755 0.25      ]]
spacegroup =  63
cell =  [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:19:11      -39.306844        0.8610
BFGS:    1 16:19:11      -39.333893        0.8191
BFGS:    2 16:19:11      -39.426674        0.6925
BFGS:    3 16:19:11      -39.492735        0.5643
BFGS:    4 16:19:11      -39.535738        0.4375
BFGS:    5 16:19:11      -39.561473        0.3784
BFGS:    6 16:19:11      -39.578572        0.4717
BFGS:    7 16:19:11      -39.595243        0.5221
BFGS:    8 16:19:11      -39.617952        0.5314
BFGS:    9 16:19:11      -39.639080        0.4760
BFGS:   10 16:19:11      -39.656811        0.3872
BFGS:   11 16:19:11      -39.676145        0.2879
BFGS:   12 16:19:11      -39.694368        0.2941
BFGS:   13 16:19:11      -39.711301        0.2667
BFGS:   14 16:19:11      -39.725256        0.1964
BFGS:   15 16:19:11      -39.732077        0.0858
BFGS:   16 16:19:11      -39.733472        0.0902
BFGS:   17 16:19:11      -39.735445        0.0887
BFGS:   18 16:19:11      -39.736695        0.0906
BFGS:   19 16:19:11      -39.738631        0.0681
BFGS:   20 16:19:11      -39.739323        0.0383
BFGS:   21 16:19:11      -39.739455        0.0222
BFGS:   22 16:19:11      -39.739481        0.0212
BFGS:   23 16:19:11      -39.739520        0.0202
BFGS:   24 16:19:11      -39.739591        0.0163
BFGS:   25 16:19:11      -39.739681        0.0092
BFGS:   26 16:19:11      -39.739736        0.0041
BFGS:   27 16:19:11      -39.739748        0.0014
BFGS:   28 16:19:11      -39.739749        0.0002
BFGS:   29 16:19:11      -39.739749        0.0000
BFGS:   30 16:19:11      -39.739749        0.0000
BFGS:   31 16:19:11      -39.739749        0.0000
BFGS:   32 16:19:11      -39.739749        0.0000
Minimization converged after 32 steps.
Maximum force component: 1.0036088914241148e-08 eV/Angstrom
Maximum stress component: 2.205887661980021e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[9.54902669e-52 9.17490500e-01 2.50000000e-01]
 [0.00000000e+00 8.25094996e-02 7.50000000e-01]
 [5.00000000e-01 4.17490500e-01 2.50000000e-01]
 [5.00000000e-01 5.82509500e-01 7.50000000e-01]
 [0.00000000e+00 6.47471630e-01 2.50000000e-01]
 [2.46670143e-37 3.52528370e-01 7.50000000e-01]
 [5.00000000e-01 1.47471630e-01 2.50000000e-01]
 [5.00000000e-01 8.52528370e-01 7.50000000e-01]]
cellpar =  Cell([[2.798991767755116, -2.955660181107558e-38, 0.0], [1.3151608011967188e-35, 9.170223147061805, 0.0], [0.0, 0.0, 4.144202135490501]])
forces =  [[ 4.31252965e-33 -1.00360889e-08  2.04324941e-31]
 [ 1.43934019e-44  1.00360889e-08 -2.04324941e-31]
 [-1.43934019e-44 -1.00360889e-08  1.02162470e-31]
 [ 1.43934019e-44  1.00360889e-08 -1.02162470e-31]
 [-8.62505930e-33  7.26067021e-09  0.00000000e+00]
 [ 8.62505930e-33 -7.26067021e-09  0.00000000e+00]
 [-1.72501186e-32  7.26067021e-09  1.02162470e-31]
 [ 8.62505930e-33 -7.26067021e-09 -1.02162470e-31]]
stress =  [5.76742916e-11 1.63774680e-10 2.20588766e-10 0.00000000e+00
 0.00000000e+00 2.43845643e-45]
energy per atom =  -4.967468618130407
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0