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 09:06:53      -88.498019       16.5163
BFGS:    1 09:06:53      -92.455336        7.4013
BFGS:    2 09:06:53      -93.355678        4.9615
BFGS:    3 09:06:53      -93.907995        2.8464
BFGS:    4 09:06:53      -94.170564        1.0172
BFGS:    5 09:06:53      -94.208120        0.1335
BFGS:    6 09:06:53      -94.208476        0.0477
BFGS:    7 09:06:53      -94.208532        0.0296
BFGS:    8 09:06:53      -94.208618        0.0171
BFGS:    9 09:06:53      -94.208634        0.0078
BFGS:   10 09:06:53      -94.208637        0.0027
BFGS:   11 09:06:53      -94.208637        0.0006
BFGS:   12 09:06:53      -94.208637        0.0001
BFGS:   13 09:06:53      -94.208637        0.0000
BFGS:   14 09:06:53      -94.208637        0.0000
BFGS:   15 09:06:54      -94.208637        0.0000
BFGS:   16 09:06:54      -94.208637        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.496638028280517e-10 eV/Angstrom
Maximum stress component: 1.0652361469512424e-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]
 [7.44028121e-53 1.43000526e-52 5.00000000e-01]
 [3.39386900e-01 3.38017583e-33 2.50000000e-01]
 [0.00000000e+00 3.39386900e-01 2.50000000e-01]
 [6.60613100e-01 6.60613100e-01 2.50000000e-01]
 [6.60613100e-01 1.64980582e-33 7.50000000e-01]
 [0.00000000e+00 6.60613100e-01 7.50000000e-01]
 [3.39386900e-01 3.39386900e-01 7.50000000e-01]]
cellpar =  Cell([[5.395509601672435, -5.575040092591661e-18, -3.4502586518011476e-37], [-2.6977548008362175, 4.672648381411186, 3.1765897778709395e-36], [-5.351288164052225e-38, -6.990273676290719e-36, 5.071642268173194]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.49663803e-10  2.58009527e-28  1.59652148e-47]
 [ 1.24831901e-10 -2.16215196e-10  3.33401693e-31]
 [ 1.24831901e-10  2.16215196e-10  1.31023586e-46]
 [ 2.49663803e-10 -2.57894337e-28 -1.59652148e-47]
 [-1.24831901e-10  2.16215196e-10 -1.66700846e-31]
 [-1.24831901e-10 -2.16215196e-10 -1.31023586e-46]]
stress =  [ 1.06523615e-10  1.06523615e-10 -1.83920604e-11 -1.38700325e-33
  6.23475575e-48 -1.10492863e-26]
energy per atom =  -11.776079644233327
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0