element(s):
['Al', 'C', '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:
['4.2402']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'C', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[4.2402, 0, 0], [0, 4.2402, 0], [0, 0, 4.2402]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:11:07      -49.642663       20.0787
BFGS:    1 11:11:08      -52.213765       14.3822
BFGS:    2 11:11:08      -54.003479        9.6282
BFGS:    3 11:11:08      -55.142325        5.6802
BFGS:    4 11:11:08      -55.741709        2.4163
BFGS:    5 11:11:08      -55.894098        0.3779
BFGS:    6 11:11:08      -55.898297        0.0317
BFGS:    7 11:11:08      -55.898328        0.0005
BFGS:    8 11:11:08      -55.898328        0.0000
BFGS:    9 11:11:08      -55.898328        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.883494732898989e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'C', 'Ti', 'Ti', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.447559208464406, 9.819925365108799e-33, 2.7625794735892132e-33], [1.1825360676646736e-32, 4.447559208464406, 7.568446658984023e-18], [4.346486175566136e-33, 7.568446658984018e-18, 4.447559208464406]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.88349473e-13 -6.88349473e-13 -6.88349473e-13  1.17026367e-28
  1.76306292e-61  3.13070758e-61]
energy per atom =  -11.17966553076391
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0