element(s):
['Co', '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:
2
Parameter values for parameter set 0:
['3.6462']
Parameter values for parameter set 1:
['3.8418']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Co', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[3.6462, 0, 0], [0, 3.6462, 0], [0, 0, 3.6462]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:45:07      -33.831262       14.6449
BFGS:    1 15:45:07      -35.607211        9.2394
BFGS:    2 15:45:07      -36.659289        4.9651
BFGS:    3 15:45:07      -37.139497        1.5743
BFGS:    4 15:45:08      -37.202596        0.2689
BFGS:    5 15:45:08      -37.204636        0.0166
BFGS:    6 15:45:08      -37.204644        0.0002
BFGS:    7 15:45:08      -37.204644        0.0000
BFGS:    8 15:45:08      -37.204644        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3309420611408711e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Co', 'Co', 'Co', 'Ti']
basis =  [[3.59293172e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.21795077e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.21795077e-16]
 [0.00000000e+00 1.21795077e-16 1.21795077e-16]]
cellpar =  Cell([[3.8087434970872733, 4.5323880323109717e-32, -4.21994301339664e-33], [9.337228465581828e-33, 3.8087434970872733, 2.0788828804406436e-17], [-7.128779309767498e-33, 2.0788828804406432e-17, 3.8087434970872733]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.33094206e-13 -1.33094206e-13 -1.33094206e-13  1.61988231e-29
 -2.26582175e-33  5.52763507e-50]
energy per atom =  -9.301161095740481
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Co', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[3.8418, 0, 0], [0, 3.8418, 0], [0, 0, 3.8418]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:45:10      -37.108567        1.8017
BFGS:    1 15:45:10      -37.198214        0.4901
BFGS:    2 15:45:10      -37.204568        0.0544
BFGS:    3 15:45:10      -37.204644        0.0013
BFGS:    4 15:45:10      -37.204644        0.0000
BFGS:    5 15:45:10      -37.204644        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2918864120465632e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Co', 'Co', 'Co', 'Ti']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]
 [1.99447776e-65 1.00000000e+00 1.00000000e+00]]
cellpar =  Cell([[3.808743497084312, 6.481288203922772e-33, -8.368577795805536e-33], [-1.015445748410703e-32, 3.808743497084312, 2.0820433727460484e-18], [4.4455188048494836e-33, 2.0820433727460418e-18, 3.808743497084312]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.29188641e-11 -1.29188641e-11 -1.29188641e-11 -7.81386956e-28
  2.26582175e-33  2.31477919e-49]
energy per atom =  -9.301161095740428
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0