element(s):
['O', 'Ti']
AFLOW prototype label:
AB6_hP7_162_a_k
Parameter names:
['a', 'c/a', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2275', '0.9271736', '0.66829887', '0.73971907']
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.        ]
 [0.66829887 0.         0.73971907]]
spacegroup =  162
cell =  [[5.2275, 0, 0], [-2.61375, 4.5271477982832, 0], [0, 0, 4.8468]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:57:26      -69.850398        18.001797
BFGS:    1 12:57:26      -72.801562        12.855476
BFGS:    2 12:57:26      -74.073805         9.807868
BFGS:    3 12:57:26      -75.010746         7.298250
BFGS:    4 12:57:26      -75.709792         4.820301
BFGS:    5 12:57:27      -76.110692         2.844157
BFGS:    6 12:57:27      -76.300711         1.167913
BFGS:    7 12:57:27      -76.334236         0.248550
BFGS:    8 12:57:27      -76.335546         0.121288
BFGS:    9 12:57:27      -76.336557         0.092567
BFGS:   10 12:57:28      -76.336955         0.034050
BFGS:   11 12:57:28      -76.337024         0.011672
BFGS:   12 12:57:28      -76.337029         0.002025
BFGS:   13 12:57:28      -76.337029         0.000325
BFGS:   14 12:57:28      -76.337029         0.000099
BFGS:   15 12:57:28      -76.337029         0.000008
BFGS:   16 12:57:29      -76.337029         0.000001
BFGS:   17 12:57:29      -76.337029         0.000000
BFGS:   18 12:57:29      -76.337029         0.000000
BFGS:   19 12:57:29      -76.337029         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.3618333374992906e-09 eV/Angstrom
Maximum stress component: 8.736038919675395e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.63291421e-01 0.00000000e+00 7.48346325e-01]
 [4.11611128e-17 6.63291421e-01 7.48346325e-01]
 [3.36708579e-01 3.36708579e-01 7.48346325e-01]
 [8.23222255e-17 3.36708579e-01 2.51653675e-01]
 [3.36708579e-01 0.00000000e+00 2.51653675e-01]
 [6.63291421e-01 6.63291421e-01 2.51653675e-01]]
cellpar =  Cell([[5.394523859180374, -2.4628024516656752e-17, -5.7634868083079384e-37], [-2.697261929590187, 4.671794703371473, -2.7701781670409206e-35], [-3.1596598780929865e-35, -3.909366616825435e-35, 5.0884626444245304]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.36183334e-09 -1.07823478e-26  1.72488603e-09]
 [-1.18091667e-09  2.04540767e-09  1.72488603e-09]
 [-1.18091667e-09 -2.04540767e-09  1.72488603e-09]
 [ 1.18091667e-09 -2.04540767e-09 -1.72488603e-09]
 [-2.36183334e-09  1.07823478e-26 -1.72488603e-09]
 [ 1.18091667e-09  2.04540767e-09 -1.72488603e-09]]
stress =  [4.00987471e-11 4.00987471e-11 8.73603892e-11 1.31353744e-32
 9.57942563e-33 2.32760832e-26]
energy per atom =  -10.905289848264205
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0