element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0145']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[4.0145, 0, 0], [0, 4.0145, 0], [0, 0, 4.0145]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:58:43      -52.751942        14.747114
BFGS:    1 11:58:43      -54.915938        14.040474
BFGS:    2 11:58:44      -56.944287        12.950083
BFGS:    3 11:58:44      -58.765347        11.222097
BFGS:    4 11:58:44      -60.280601         8.807899
BFGS:    5 11:58:44      -61.360627         5.411157
BFGS:    6 11:58:45      -61.843646         0.804022
BFGS:    7 11:58:45      -61.852360         0.146139
BFGS:    8 11:58:45      -61.852648         0.003092
BFGS:    9 11:58:46      -61.852648         0.000012
BFGS:   10 11:58:46      -61.852648         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.64089730202427e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[2.76942488e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.10621300e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.10621300e-16]
 [0.00000000e+00 1.10621300e-16 1.10621300e-16]]
cellpar =  Cell([[3.705973959080187, 2.9898732996703374e-33, -8.556946922089167e-34], [5.076626142327309e-33, 3.705973959080187, 1.2529501735178256e-17], [1.1503725887586552e-33, 1.2529501735178259e-17, 3.705973959080187]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.64089730e-11 -6.64089730e-11 -6.64089730e-11 -3.91371475e-28
 -1.19661507e-33 -2.77377652e-50]
energy per atom =  -15.4631619865677
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0