element(s):
['O', 'Ti']
AFLOW prototype label:
AB3_hP8_193_b_g
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2585', '0.93800513', '0.33041384']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33041384 0.         0.25      ]]
spacegroup =  193
cell =  [[5.2585, 0, 0], [-2.62925, 4.5539945858005, 0], [0, 0, 4.9325]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:22:10      -88.498019        16.516295
BFGS:    1 13:22:10      -92.455336         7.401289
BFGS:    2 13:22:10      -93.355678         4.961514
BFGS:    3 13:22:10      -93.907995         2.846427
BFGS:    4 13:22:10      -94.170564         1.017231
BFGS:    5 13:22:11      -94.208120         0.133452
BFGS:    6 13:22:11      -94.208476         0.047668
BFGS:    7 13:22:11      -94.208532         0.029571
BFGS:    8 13:22:11      -94.208618         0.017053
BFGS:    9 13:22:11      -94.208634         0.007770
BFGS:   10 13:22:11      -94.208637         0.002749
BFGS:   11 13:22:12      -94.208637         0.000603
BFGS:   12 13:22:12      -94.208637         0.000074
BFGS:   13 13:22:12      -94.208637         0.000011
BFGS:   14 13:22:12      -94.208637         0.000000
BFGS:   15 13:22:12      -94.208637         0.000000
BFGS:   16 13:22:12      -94.208637         0.000000
Minimization converged after 16 steps.
Maximum force component: 2.496847694554936e-10 eV/Angstrom
Maximum stress component: 1.0652582884097981e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [3.39386900e-01 0.00000000e+00 2.50000000e-01]
 [8.23071855e-17 3.39386900e-01 2.50000000e-01]
 [6.60613100e-01 6.60613100e-01 2.50000000e-01]
 [6.60613100e-01 1.31624704e-33 7.50000000e-01]
 [1.00000000e+00 6.60613100e-01 7.50000000e-01]
 [3.39386900e-01 3.39386900e-01 7.50000000e-01]]
cellpar =  Cell([[5.395509601672435, -2.1741891649821397e-17, 3.2659938552409116e-38], [-2.6977548008362175, 4.672648381411186, 4.8231470605381196e-36], [3.788551595024598e-36, 1.6821617204145937e-35, 5.071642268173196]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.49684769e-10  1.00575255e-27  3.33401693e-31]
 [ 1.24842385e-10 -2.16233353e-10 -2.23197891e-46]
 [ 1.24842385e-10  2.16233353e-10 -1.66700846e-31]
 [ 2.49684769e-10 -1.00635729e-27  1.51138443e-48]
 [-1.24842385e-10  2.16233353e-10 -2.50051269e-31]
 [-1.24842385e-10 -2.16233353e-10  8.33504231e-32]]
stress =  [ 1.06525829e-10  1.06525829e-10 -1.83863228e-11  1.73375406e-34
 -2.10206508e-33 -1.52869826e-26]
energy per atom =  -11.776079644233324
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0