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 09:25:25      -33.831262        14.644885
BFGS:    1 09:25:25      -35.607211         9.239353
BFGS:    2 09:25:25      -36.659289         4.965100
BFGS:    3 09:25:25      -37.139497         1.574308
BFGS:    4 09:25:25      -37.202596         0.268916
BFGS:    5 09:25:25      -37.204636         0.016604
BFGS:    6 09:25:25      -37.204644         0.000211
BFGS:    7 09:25:25      -37.204644         0.000000
BFGS:    8 09:25:25      -37.204644         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3309420611408706e-13 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 1.21795077e-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, -2.7457324196009447e-32, 1.7714915479965267e-33], [-3.182986065236987e-32, 3.8087434970872733, 3.30379578256202e-17], [-5.428473008584961e-33, 3.303795782562024e-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 -1.32045730e-30
 -4.53164349e-33 -2.03674839e-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 09:25:28      -37.108567         1.801669
BFGS:    1 09:25:28      -37.198214         0.490126
BFGS:    2 09:25:28      -37.204568         0.054378
BFGS:    3 09:25:28      -37.204644         0.001258
BFGS:    4 09:25:28      -37.204644         0.000003
BFGS:    5 09:25:28      -37.204644         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2917950516095717e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Co', 'Co', 'Co', 'Ti']
basis =  [[2.24558232e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]
 [1.49585832e-65 1.00000000e+00 1.00000000e+00]]
cellpar =  Cell([[3.8087434970843126, 1.2953261483604127e-32, 7.275861169716583e-33], [-1.5246419246530972e-33, 3.8087434970843126, 2.0750419023365945e-18], [1.4669483100506013e-32, 2.0750419023365895e-18, 3.8087434970843126]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.29179505e-11 -1.29179505e-11 -1.29179505e-11  2.66123993e-27
  1.13291087e-33 -1.26018299e-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