element(s):
['Al', 'N', 'Ti']
AFLOW prototype label:
ABC3_cP5_221_a_b_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1916']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'N', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[4.1916, 0, 0], [0, 4.1916, 0], [0, 0, 4.1916]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:13:51      -54.665375       22.8509
BFGS:    1 11:13:52      -57.597006       16.4316
BFGS:    2 11:13:52      -59.648783       11.1015
BFGS:    3 11:13:52      -60.970639        6.6643
BFGS:    4 11:13:52      -61.686006        2.9913
BFGS:    5 11:13:52      -61.894201        0.4842
BFGS:    6 11:13:52      -61.900414        0.0448
BFGS:    7 11:13:52      -61.900469        0.0008
BFGS:    8 11:13:52      -61.900469        0.0000
BFGS:    9 11:13:52      -61.900469        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1723790258084648e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'N', 'Ti', '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 5.00000000e-01]
 [5.00000000e-01 7.00230582e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.400675989815435, -1.1424310453394673e-32, -9.177665152595155e-33], [-1.659110548176975e-32, 4.400675989815435, -3.7305490897469525e-17], [-1.0467972455155327e-32, -3.730549089746951e-17, 4.400675989815435]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.17237903e-12 -2.17237903e-12 -2.17237903e-12 -2.26942950e-28
 -3.39453585e-33 -5.14530495e-49]
energy per atom =  -12.380093737416912
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0