element(s):
['Al', 'Au']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0428']
model name:
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Au']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[6.0428, 0, 0], [0, 6.0428, 0], [0, 0, 6.0428]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:56:10      -44.444998        0.3194
BFGS:    1 14:56:10      -44.449312        0.3109
BFGS:    2 14:56:10      -44.489485        0.2248
BFGS:    3 14:56:10      -44.516155        0.1321
BFGS:    4 14:56:10      -44.528805        0.0360
BFGS:    5 14:56:10      -44.529730        0.0019
BFGS:    6 14:56:10      -44.529733        0.0004
BFGS:    7 14:56:10      -44.529733        0.0000
BFGS:    8 14:56:10      -44.529733        0.0000
BFGS:    9 14:56:10      -44.529733        0.0000
Minimization converged after 9 steps.
Maximum force component: 5.100811178519821e-31 eV/Angstrom
Maximum stress component: 6.716995490923291e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au']
basis =  [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.43597381e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.42514417e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.9561302529702695, 2.333048711715403e-32, 1.4646254150272258e-33], [8.918575278092006e-34, 5.9561302529702695, -8.059445909754408e-19], [6.614445773631555e-36, -8.059445909754374e-19, 5.9561302529702695]])
forces =  [[-2.90600937e-32 -1.86596391e-31  4.22900837e-31]
 [-6.04144053e-32 -1.98832220e-32  2.08391461e-31]
 [-7.34149735e-32 -8.87097596e-32 -2.27892314e-31]
 [-3.36485295e-32 -5.19066805e-32 -3.69369085e-31]
 [ 2.29421792e-32 -1.22358289e-31 -1.95773263e-31]
 [ 7.80990017e-32  1.14663100e-31 -3.72428043e-31]
 [ 3.05895723e-32  5.48700453e-32  2.77504776e-31]
 [ 3.82369654e-32 -1.56006819e-31  5.10081118e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-6.71699549e-14 -6.71699549e-14 -6.71699549e-14 -1.35637398e-30
 -2.31633211e-34 -6.96425118e-51]
energy per atom =  -3.7108111239573787
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0