element(s):
['Cu', 'Ti']
AFLOW prototype label:
A3B_oP8_59_ae_b
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4177', '1.1999683', '1.0464721', '0.32495712', '0.34899121', '0.4958112', '0.84578482']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Cu', 'Ti']
representative atom coordinates =  [[0.         0.         0.32495712]
 [0.         0.2458112  0.84578482]
 [0.         0.5        0.34899121]]
spacegroup =  59
cell =  [[4.4177, 0, 0], [0, 5.3011, 0], [0, 0, 4.623]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:23:16     -107.710401        12.075963
BFGS:    1 15:23:16     -109.087226         9.391198
BFGS:    2 15:23:16     -109.995829         6.967529
BFGS:    3 15:23:16     -110.589277         5.035436
BFGS:    4 15:23:16     -110.992282         3.571003
BFGS:    5 15:23:16     -111.252757         2.389313
BFGS:    6 15:23:16     -111.422857         1.501780
BFGS:    7 15:23:16     -111.531036         1.052323
BFGS:    8 15:23:16     -111.597357         0.914800
BFGS:    9 15:23:16     -111.634060         0.872626
BFGS:   10 15:23:16     -111.649638         0.749997
BFGS:   11 15:23:16     -111.661415         0.407419
BFGS:   12 15:23:16     -111.666161         0.224241
BFGS:   13 15:23:16     -111.667069         0.135291
BFGS:   14 15:23:16     -111.667367         0.053541
BFGS:   15 15:23:16     -111.667456         0.017869
BFGS:   16 15:23:16     -111.667469         0.002953
BFGS:   17 15:23:16     -111.667470         0.000784
BFGS:   18 15:23:16     -111.667470         0.000207
BFGS:   19 15:23:16     -111.667470         0.000027
BFGS:   20 15:23:16     -111.667470         0.000004
BFGS:   21 15:23:16     -111.667470         0.000000
BFGS:   22 15:23:16     -111.667470         0.000000
Minimization converged after 22 steps.
Maximum force component: 4.066552569657075e-09 eV/Angstrom
Maximum stress component: 3.6896643740862427e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 2.94707365e-01]
 [5.00000000e-01 5.00000000e-01 7.05292635e-01]
 [1.53489080e-33 2.54576478e-01 8.52023540e-01]
 [0.00000000e+00 7.45423522e-01 8.52023540e-01]
 [5.00000000e-01 7.54576478e-01 1.47976460e-01]
 [5.00000000e-01 2.45423522e-01 1.47976460e-01]
 [0.00000000e+00 5.00000000e-01 3.56112865e-01]
 [5.00000000e-01 0.00000000e+00 6.43887135e-01]]
cellpar =  Cell([4.348152187421623, 5.443563615993691, 4.91063687431788])
forces =  [[ 0.00000000e+00  0.00000000e+00  2.17316348e-09]
 [ 0.00000000e+00  0.00000000e+00 -2.17316348e-09]
 [ 5.35951136e-32  4.06655257e-09 -9.84793653e-10]
 [-1.07190227e-31 -4.06655257e-09 -9.84793653e-10]
 [ 5.35951136e-32  4.06655257e-09  9.84793653e-10]
 [ 5.35951136e-32 -4.06655257e-09  9.84793653e-10]
 [ 0.00000000e+00  0.00000000e+00  3.76636606e-09]
 [ 0.00000000e+00  0.00000000e+00 -3.76636606e-09]]
stress =  [ 2.55435570e-12 -3.68966437e-10 -1.61744322e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -13.958433725468858
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0