element(s):
['O', 'Ti']
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:
['4.8858']
model name:
Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ti']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[4.8858, 0, 0], [0, 4.8858, 0], [0, 0, 4.8858]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:31:53     -156.635377         0.701910
BFGS:    1 16:31:54     -156.655946         0.669275
BFGS:    2 16:31:54     -156.743828         0.500974
BFGS:    3 16:31:55     -156.811541         0.323853
BFGS:    4 16:31:55     -156.845913         0.135841
BFGS:    5 16:31:56     -156.853084         0.006539
BFGS:    6 16:31:56     -156.853031         0.000117
BFGS:    7 16:31:57     -156.853029         0.000000
BFGS:    8 16:31:57     -156.853029         0.000000
BFGS:    9 16:31:58     -156.853030         0.000000
Minimization converged after 9 steps.
Maximum force component: 2.636443384973089e-30 eV/Angstrom
Maximum stress component: 5.850016130498086e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti']
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]
 [5.69406874e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.01368933e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.00684467e-35]]
cellpar =  Cell([[4.806599966819065, -9.147624158528834e-33, -1.9166270643137025e-33], [-1.6645428188133419e-32, 4.806599966819065, 1.791786137375442e-18], [2.059988605626028e-33, 1.7917861373754357e-18, 4.806599966819065]])
forces =  [[ 1.08617518e-31 -1.34784465e-30  3.55475513e-31]
 [-2.76480954e-31  2.46857995e-31  2.63150623e-30]
 [-1.77737756e-31 -1.37253045e-30 -2.19209899e-30]
 [-3.65349832e-31  4.59155870e-31 -5.52961908e-31]
 [ 1.57989117e-31 -2.32046515e-31 -2.63644338e-30]
 [ 2.02423556e-31  1.49102229e-30 -3.15978233e-31]
 [ 1.57989117e-31  1.07136370e-30  2.19209899e-30]
 [ 4.39407231e-31 -2.32046515e-31 -8.88688781e-32]
 [ 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 =  [ 5.85001613e-10  5.85001613e-10  5.85001613e-10  7.47782182e-29
 -9.49207442e-33 -7.53287657e-51]
energy per atom =  -13.071085804057558
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 [Errno 12] Cannot allocate memory
No parameter sets in this group successfully added a property instance. Skipping this group.