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 18:57:04      -49.642663        20.078706
BFGS:    1 18:57:04      -52.213765        14.382190
BFGS:    2 18:57:04      -54.003479         9.628236
BFGS:    3 18:57:04      -55.142325         5.680177
BFGS:    4 18:57:04      -55.741709         2.416291
BFGS:    5 18:57:04      -55.894098         0.377853
BFGS:    6 18:57:04      -55.898297         0.031749
BFGS:    7 18:57:04      -55.898328         0.000473
BFGS:    8 18:57:04      -55.898328         0.000001
BFGS:    9 18:57:04      -55.898328         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.885690540393193e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'C', 'Ti', 'Ti', 'Ti']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [5.0000000e-01 5.0000000e-01 5.0000000e-01]
 [0.0000000e+00 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 8.6606152e-35 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar =  Cell([[4.447559208464406, 2.039014342833224e-32, 2.7809495648896274e-34], [2.1952633286848098e-32, 4.447559208464406, 6.3029853761183516e-18], [9.886659022728172e-34, 6.3029853761183516e-18, 4.447559208464406]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.88569054e-13 -6.88569054e-13 -6.88569054e-13 -1.57817199e-29
 -6.64669433e-33 -9.32287941e-50]
energy per atom =  -11.179665530763907
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0