element(s):
['Al', 'Cu']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1367', '1.2167912', '0.6472319', '0.1573935']
model name:
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Cu']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.3527681 ]
 [0.33333333 0.66666667 0.8426065 ]]
spacegroup =  164
cell =  [[4.1367, 0, 0], [-2.06835, 3.5824872878351, 0], [0, 0, 5.0335]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:35:19      -18.548042         1.310049
BFGS:    1 16:35:19      -18.618668         1.191128
BFGS:    2 16:35:19      -18.762363         0.839481
BFGS:    3 16:35:19      -18.840838         0.441515
BFGS:    4 16:35:19      -18.863884         0.432745
BFGS:    5 16:35:20      -18.871588         0.349143
BFGS:    6 16:35:20      -18.882810         0.098828
BFGS:    7 16:35:20      -18.883093         0.081852
BFGS:    8 16:35:20      -18.883580         0.051434
BFGS:    9 16:35:20      -18.883894         0.030571
BFGS:   10 16:35:20      -18.884024         0.013928
BFGS:   11 16:35:20      -18.884044         0.008431
BFGS:   12 16:35:21      -18.884050         0.009703
BFGS:   13 16:35:21      -18.884061         0.010132
BFGS:   14 16:35:21      -18.884075         0.007769
BFGS:   15 16:35:21      -18.884084         0.003184
BFGS:   16 16:35:21      -18.884086         0.000871
BFGS:   17 16:35:21      -18.884086         0.000088
BFGS:   18 16:35:22      -18.884086         0.000008
BFGS:   19 16:35:22      -18.884086         0.000000
BFGS:   20 16:35:22      -18.884086         0.000000
Minimization converged after 20 steps.
Maximum force component: 7.40252737341414e-09 eV/Angstrom
Maximum stress component: 5.898430478170693e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Cu', 'Cu']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.33952388]
 [0.66666667 0.33333333 0.66047612]
 [0.33333333 0.66666667 0.83591721]
 [0.66666667 0.33333333 0.16408279]]
cellpar =  Cell([[3.987038026709767, -1.5653319569845586e-17, -1.906624336907624e-37], [-1.9935190133548835, 3.452876216985237, -2.643582956685874e-36], [-3.0478831017739356e-36, 3.9916749640129866e-36, 4.961033585243084]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.62101536e-31  1.39384370e-45  1.73361070e-09]
 [ 1.96576152e-31 -3.40479882e-31 -1.73361070e-09]
 [ 6.55253839e-32 -1.13493294e-31  7.40252737e-09]
 [-5.24203071e-31 -5.95405627e-45 -7.40252737e-09]]
stress =  [4.04165949e-10 4.04165949e-10 5.89843048e-10 2.01253590e-45
 9.24247139e-46 3.42678205e-26]
energy per atom =  -3.776806510168523
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0