element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_hP9_189_fg_ad
Parameter names:
['a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.3948', '0.58415511', '0.5999051', '0.26202319']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Ti', 'Ti']
representative atom coordinates =  [[0.4000949  0.         0.        ]
 [0.73797681 0.         0.5       ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]]
spacegroup =  189
cell =  [[5.3948, 0, 0], [-2.6974, 4.6720338483363, 0], [0, 0, 3.1514]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:20:42      -95.597213        22.713985
BFGS:    1 09:20:42      -98.913602         9.953668
BFGS:    2 09:20:42     -100.208753         7.134596
BFGS:    3 09:20:43     -101.013560         4.805530
BFGS:    4 09:20:43     -101.500611         2.860371
BFGS:    5 09:20:43     -101.744721         1.211879
BFGS:    6 09:20:43     -101.805379         0.611806
BFGS:    7 09:20:43     -101.815826         0.665734
BFGS:    8 09:20:43     -101.841258         0.678237
BFGS:    9 09:20:43     -101.867391         0.624754
BFGS:   10 09:20:43     -101.893182         0.669846
BFGS:   11 09:20:43     -101.918816         0.791429
BFGS:   12 09:20:43     -101.944898         0.885855
BFGS:   13 09:20:43     -101.971948         0.953355
BFGS:   14 09:20:43     -102.000834         0.989699
BFGS:   15 09:20:43     -102.032799         0.980766
BFGS:   16 09:20:43     -102.069187         0.890335
BFGS:   17 09:20:43     -102.109686         0.604877
BFGS:   18 09:20:43     -102.130813         0.359633
BFGS:   19 09:20:43     -102.135869         0.174152
BFGS:   20 09:20:43     -102.137551         0.031996
BFGS:   21 09:20:43     -102.137590         0.006529
BFGS:   22 09:20:43     -102.137592         0.001815
BFGS:   23 09:20:43     -102.137592         0.000033
BFGS:   24 09:20:43     -102.137592         0.000006
BFGS:   25 09:20:43     -102.137592         0.000001
BFGS:   26 09:20:43     -102.137592         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.7785136631556567e-09 eV/Angstrom
Maximum stress component: 6.307270263616536e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti']
basis =  [[4.04915242e-01 0.00000000e+00 0.00000000e+00]
 [3.89828201e-17 4.04915242e-01 0.00000000e+00]
 [5.95084758e-01 5.95084758e-01 1.16393655e-34]
 [7.35667474e-01 6.23934627e-34 5.00000000e-01]
 [1.00000000e+00 7.35667474e-01 5.00000000e-01]
 [2.64332526e-01 2.64332526e-01 5.00000000e-01]
 [8.23180118e-17 3.41677025e-36 7.67087757e-70]
 [3.33333333e-01 6.66666667e-01 5.00000000e-01]
 [6.66666667e-01 3.33333333e-01 5.00000000e-01]]
cellpar =  Cell([[5.695960531222124, -1.078174574570297e-17, 6.236513430356928e-38], [-2.847980265611062, 4.93284651899187, -2.7380835356325423e-37], [1.1522283590062526e-36, 7.428314884445917e-36, 3.022149450140732]])
forces =  [[-6.42529582e-10  1.21622868e-27 -7.03506343e-48]
 [ 3.21264791e-10 -5.56446940e-10 -1.98671296e-31]
 [ 3.21264791e-10  5.56446940e-10 -2.38517319e-47]
 [ 1.77851366e-09 -3.36650544e-27  1.94729656e-47]
 [-8.89256832e-10  1.54023801e-09 -8.54942543e-47]
 [-8.89256832e-10 -1.54023801e-09  6.60212887e-47]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.34027114e-32  4.05346851e-32 -2.24996568e-69]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 1.32289209e-12  1.32289209e-12  6.30727026e-11 -1.43314129e-32
 -9.54720588e-33  4.01375137e-28]
energy per atom =  -11.348621307519256
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0