element(s):
['Al', 'O']
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:
['5.6889']
model name:
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'O']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[5.6889, 0, 0], [0, 5.6889, 0], [0, 0, 5.6889]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:08:07     -506.636813        0.1360
BFGS:    1 15:08:07     -506.563100        0.1304
BFGS:    2 15:08:07     -504.844979        0.0028
BFGS:    3 15:08:07     -504.807937        0.0000
BFGS:    4 15:08:07     -504.807459        0.0000
BFGS:    5 15:08:07     -504.807458        0.0000
BFGS:    6 15:08:07     -504.807458        0.0000
BFGS:    7 15:08:07     -504.807458        0.0000
BFGS:    8 15:08:07     -504.807457        0.0000
Minimization converged after 8 steps.
Maximum force component: 1.8344239264974126e-20 eV/Angstrom
Maximum stress component: 3.627631712335751e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O']
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]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.10742074e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.711750812658579, 2.0727461181016671e-32, -4.121905458584457e-33], [-5.625803152987438e-35, 5.711750812658579, -1.513258741255294e-19], [3.63269301034404e-33, -1.5132587412553083e-19, 5.711750812658579]])
forces =  [[-3.42694580e-21 -6.55151402e-22 -1.52700673e-20]
 [-4.68685234e-21  7.05547664e-22 -1.33046131e-20]
 [-3.42694580e-21  1.05832150e-21  7.76102430e-21]
 [-4.78764486e-21  1.66307664e-21  4.33407851e-21]
 [ 2.87258692e-21 -9.07132711e-22  1.83442393e-20]
 [ 4.23328598e-21 -4.08209720e-21  1.37581794e-20]
 [ 5.14041870e-21 -5.19081496e-21 -7.66023178e-21]
 [ 4.58605982e-21 -7.55943926e-22 -3.52773832e-21]
 [ 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 =  [-3.62763171e-10 -3.62763171e-10 -3.62763171e-10 -6.00310401e-27
 -6.54883494e-33 -7.14737745e-50]
energy per atom =  -42.067288122193524
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0