element(s):
['Al', 'Au']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.3378', '2.679819', '0.6560557']
model name:
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Au']
representative atom coordinates =  [[0.        0.        0.       ]
 [0.        0.        0.6560557]]
spacegroup =  139
cell =  [[3.3378, 0, 0], [0, 3.3378, 0], [0, 0, 8.9447]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:17:34      -23.608866         0.258567
BFGS:    1 16:17:35      -23.610074         0.248999
BFGS:    2 16:17:35      -23.614540         0.086313
BFGS:    3 16:17:35      -23.615631         0.055150
BFGS:    4 16:17:35      -23.615892         0.061845
BFGS:    5 16:17:35      -23.616388         0.115652
BFGS:    6 16:17:35      -23.617340         0.078846
BFGS:    7 16:17:35      -23.617735         0.069778
BFGS:    8 16:17:35      -23.619180         0.057356
BFGS:    9 16:17:35      -23.624401         0.110535
BFGS:   10 16:17:35      -23.630285         0.175190
BFGS:   11 16:17:35      -23.636267         0.229535
BFGS:   12 16:17:35      -23.642152         0.275767
BFGS:   13 16:17:35      -23.647718         0.314612
BFGS:   14 16:17:35      -23.652713         0.343576
BFGS:   15 16:17:35      -23.656843         0.360527
BFGS:   16 16:17:35      -23.660447         0.361904
BFGS:   17 16:17:35      -23.665759         0.321455
BFGS:   18 16:17:35      -23.673252         0.218550
BFGS:   19 16:17:35      -23.677962         0.085705
BFGS:   20 16:17:35      -23.678991         0.040110
BFGS:   21 16:17:35      -23.679572         0.032001
BFGS:   22 16:17:35      -23.679862         0.009748
BFGS:   23 16:17:35      -23.679877         0.001951
BFGS:   24 16:17:35      -23.679878         0.000146
BFGS:   25 16:17:35      -23.679878         0.000047
BFGS:   26 16:17:35      -23.679878         0.000001
BFGS:   27 16:17:35      -23.679878         0.000000
BFGS:   28 16:17:35      -23.679878         0.000000
Minimization converged after 28 steps.
Maximum force component: 1.0590209265082245e-11 eV/Angstrom
Maximum stress component: 3.0502643902757504e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Au', 'Au', 'Au', 'Au']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.68260257e-33 0.00000000e+00 6.52355225e-01]
 [0.00000000e+00 0.00000000e+00 3.47644775e-01]
 [5.00000000e-01 5.00000000e-01 1.52355225e-01]
 [5.00000000e-01 5.00000000e-01 8.47644775e-01]]
cellpar =  Cell([[3.1653071220179516, 5.066067978227578e-36, 8.610115746570349e-32], [5.66630756478794e-36, 3.1653071220179516, 1.0823263811205655e-16], [-2.674390931513391e-32, 2.9503585525980504e-16, 9.743909712390849]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.90667304e-44 -3.20660961e-28 -1.05902093e-11]
 [-2.90667304e-44  3.20660961e-28  1.05902093e-11]
 [ 2.90667304e-44 -3.20660961e-28 -1.05902093e-11]
 [-2.90667304e-44  3.20660961e-28  1.05902093e-11]]
stress =  [-2.43543073e-12 -2.43543073e-12 -3.05026439e-12  2.08494682e-27
  6.99373870e-34 -4.78043067e-49]
energy per atom =  -3.946646368440762
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0