element(s):
['Ni', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.084', '1.6342054', '0.82746992']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
representative atom coordinates =  [[0.5        0.         0.        ]
 [0.82746992 0.65493984 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:13:38     -192.736872        21.194245
BFGS:    1 16:13:39     -196.572849        19.397663
BFGS:    2 16:13:39     -198.957176        17.557548
BFGS:    3 16:13:40     -201.134294        15.831291
BFGS:    4 16:13:40     -203.065334        14.204205
BFGS:    5 16:13:40     -204.776189        12.675355
BFGS:    6 16:13:40     -206.283106        11.238364
BFGS:    7 16:13:41     -207.603169         9.896561
BFGS:    8 16:13:41     -208.748560         8.635768
BFGS:    9 16:13:41     -209.732168         7.440810
BFGS:   10 16:13:42     -210.565820         6.326640
BFGS:   11 16:13:42     -211.260775         5.269691
BFGS:   12 16:13:42     -211.826586         4.285745
BFGS:   13 16:13:43     -212.272714         3.355572
BFGS:   14 16:13:43     -212.608151         2.485345
BFGS:   15 16:13:43     -212.841977         1.669043
BFGS:   16 16:13:44     -212.983229         0.907909
BFGS:   17 16:13:44     -213.041656         0.253851
BFGS:   18 16:13:44     -213.045970         0.327635
BFGS:   19 16:13:44     -213.047783         0.297819
BFGS:   20 16:13:45     -213.050745         0.143312
BFGS:   21 16:13:45     -213.051514         0.036496
BFGS:   22 16:13:45     -213.051625         0.005909
BFGS:   23 16:13:46     -213.051629         0.000653
BFGS:   24 16:13:46     -213.051629         0.000042
BFGS:   25 16:13:46     -213.051629         0.000001
BFGS:   26 16:13:46     -213.051629         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.3077083237544264e-09 eV/Angstrom
Maximum stress component: 5.954246437779902e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[5.00000000e-001 0.00000000e+000 1.84799851e-054]
 [8.28201833e-017 5.00000000e-001 0.00000000e+000]
 [5.00000000e-001 5.00000000e-001 0.00000000e+000]
 [5.00000000e-001 0.00000000e+000 5.00000000e-001]
 [8.28201833e-017 5.00000000e-001 5.00000000e-001]
 [5.00000000e-001 5.00000000e-001 5.00000000e-001]
 [8.17451568e-001 6.34903137e-001 2.50000000e-001]
 [3.65096863e-001 1.82548432e-001 2.50000000e-001]
 [8.17451568e-001 1.82548432e-001 2.50000000e-001]
 [1.82548432e-001 3.65096863e-001 7.50000000e-001]
 [6.34903137e-001 8.17451568e-001 7.50000000e-001]
 [1.82548432e-001 8.17451568e-001 7.50000000e-001]
 [8.73503560e-017 4.00199854e-105 0.00000000e+000]
 [8.73503560e-017 0.00000000e+000 5.00000000e-001]
 [3.33333333e-001 6.66666667e-001 2.50000000e-001]
 [6.66666667e-001 3.33333333e-001 7.50000000e-001]]
cellpar =  Cell([[5.362089195880511, -1.1753286057333698e-17, -7.305446377790863e-38], [-2.6810445979402555, 4.643705460990599, -1.3611107937886295e-36], [5.273438739305913e-36, 3.396729881297214e-35, 8.474428205068355]])
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]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.79320934e-26 -1.30770832e-09 -8.70461602e-32]
 [ 1.13250863e-09  6.53854162e-10 -6.96369282e-32]
 [-1.13250863e-09  6.53854162e-10  1.21864624e-31]
 [-2.72291290e-27  1.30770832e-09 -3.93587168e-46]
 [-1.13250863e-09 -6.53854162e-10  2.12223169e-46]
 [ 1.13250863e-09 -6.53854162e-10  1.81363999e-46]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.22994254e-30  2.44215846e-30 -2.08910785e-31]
 [ 7.04990423e-31 -1.22107923e-30  3.57909031e-67]]
stress =  [-5.95424644e-10 -5.95424644e-10 -3.49536068e-11 -1.67049091e-33
 -2.89337513e-33 -1.47867645e-25]
energy per atom =  -13.315726804748385
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0