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 17:10:04     -156.635377         0.701910
BFGS:    1 17:10:04     -156.655946         0.669275
BFGS:    2 17:10:04     -156.743828         0.500974
BFGS:    3 17:10:04     -156.811541         0.323853
BFGS:    4 17:10:04     -156.845913         0.135841
BFGS:    5 17:10:04     -156.853084         0.006539
BFGS:    6 17:10:04     -156.853031         0.000117
BFGS:    7 17:10:04     -156.853029         0.000000
BFGS:    8 17:10:04     -156.853029         0.000000
BFGS:    9 17:10:04     -156.853030         0.000000
Minimization converged after 9 steps.
Maximum force component: 1.802063362387973e-30 eV/Angstrom
Maximum stress component: 5.850015538574926e-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]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.00684467e-35]]
cellpar =  Cell([[4.806599966819065, 5.486486411795333e-33, 7.97436683129622e-34], [7.470647543968461e-33, 4.806599966819065, -2.19845704364754e-18], [-8.216195579822641e-34, -2.198457043647539e-18, 4.806599966819065]])
forces =  [[ 6.31956467e-31  1.82674916e-31 -6.22082147e-31]
 [ 1.38240477e-31 -6.91202386e-32  1.50583377e-30]
 [ 4.14721431e-31  2.96229594e-32 -1.80206336e-30]
 [ 2.36983675e-31 -9.87431979e-32  1.00718062e-30]
 [ 3.35726873e-31  4.93715990e-33 -1.73788028e-30]
 [ 2.05514096e-64  1.87612076e-31  5.03590309e-31]
 [ 9.87431979e-32 -1.28366157e-31  1.64901141e-30]
 [ 1.57989117e-31  2.27109355e-31 -1.63419993e-30]
 [ 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 =  [ 5.85001554e-10  5.85001554e-10  5.85001554e-10  5.96052315e-28
  6.22431110e-34 -1.12117185e-52]
energy per atom =  -13.071085804057551
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0