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 15:37:43      -95.597213        22.713985
BFGS:    1 15:37:43      -98.913602         9.953668
BFGS:    2 15:37:43     -100.208753         7.134596
BFGS:    3 15:37:44     -101.013560         4.805530
BFGS:    4 15:37:44     -101.500611         2.860371
BFGS:    5 15:37:44     -101.744721         1.211879
BFGS:    6 15:37:44     -101.805379         0.611806
BFGS:    7 15:37:44     -101.815826         0.665734
BFGS:    8 15:37:44     -101.841258         0.678237
BFGS:    9 15:37:44     -101.867391         0.624754
BFGS:   10 15:37:45     -101.893182         0.669846
BFGS:   11 15:37:45     -101.918816         0.791429
BFGS:   12 15:37:45     -101.944898         0.885855
BFGS:   13 15:37:45     -101.971948         0.953355
BFGS:   14 15:37:45     -102.000834         0.989699
BFGS:   15 15:37:45     -102.032799         0.980766
BFGS:   16 15:37:45     -102.069187         0.890335
BFGS:   17 15:37:45     -102.109686         0.604877
BFGS:   18 15:37:45     -102.130813         0.359633
BFGS:   19 15:37:45     -102.135869         0.174152
BFGS:   20 15:37:45     -102.137551         0.031996
BFGS:   21 15:37:45     -102.137590         0.006529
BFGS:   22 15:37:45     -102.137592         0.001815
BFGS:   23 15:37:45     -102.137592         0.000033
BFGS:   24 15:37:45     -102.137592         0.000006
BFGS:   25 15:37:45     -102.137592         0.000001
BFGS:   26 15:37:45     -102.137592         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.7785492282263026e-09 eV/Angstrom
Maximum stress component: 6.307517120979262e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti']
basis =  [[4.04915242e-01 4.58754935e-33 2.69828858e-34]
 [1.00000000e+00 4.04915242e-01 1.99542068e-34]
 [5.95084758e-01 5.95084758e-01 1.22045523e-34]
 [7.35667474e-01 1.01038410e-33 5.00000000e-01]
 [1.00000000e+00 7.35667474e-01 5.00000000e-01]
 [2.64332526e-01 2.64332526e-01 5.00000000e-01]
 [8.23180118e-17 2.94462865e-36 9.20505309e-69]
 [3.33333333e-01 6.66666667e-01 5.00000000e-01]
 [6.66666667e-01 3.33333333e-01 5.00000000e-01]]
cellpar =  Cell([[5.695960531222127, -2.788277007483313e-19, 2.650884708430112e-37], [-2.8479802656110635, 4.932846518991869, -1.0249078722377388e-36], [5.703555905174729e-37, -1.4519047974761237e-36, 3.022149450140732]])
forces =  [[-6.42526896e-10  2.98314810e-29 -2.99030289e-47]
 [ 3.21263448e-10 -5.56444615e-10  1.15613665e-46]
 [ 3.21263448e-10  5.56444615e-10  6.20847800e-33]
 [ 1.77854923e-09 -8.83603522e-29  8.27732026e-47]
 [-8.89274614e-10  1.54026881e-09 -1.55211950e-33]
 [-8.89274614e-10 -1.54026881e-09  2.37251681e-46]
 [ 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 =  [ 1.32384450e-12  1.32384450e-12  6.30751712e-11 -1.37802047e-34
 -2.38680147e-34 -4.88131901e-28]
energy per atom =  -11.348621307519252
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0