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 11:31:38      -95.597213       22.7140
BFGS:    1 11:31:38      -98.913602        9.9537
BFGS:    2 11:31:38     -100.208753        7.1346
BFGS:    3 11:31:38     -101.013560        4.8055
BFGS:    4 11:31:38     -101.500611        2.8604
BFGS:    5 11:31:38     -101.744721        1.2119
BFGS:    6 11:31:38     -101.805379        0.6118
BFGS:    7 11:31:38     -101.815826        0.6657
BFGS:    8 11:31:39     -101.841258        0.6782
BFGS:    9 11:31:39     -101.867391        0.6248
BFGS:   10 11:31:39     -101.893182        0.6698
BFGS:   11 11:31:39     -101.918816        0.7914
BFGS:   12 11:31:39     -101.944898        0.8859
BFGS:   13 11:31:39     -101.971948        0.9534
BFGS:   14 11:31:39     -102.000834        0.9897
BFGS:   15 11:31:39     -102.032799        0.9808
BFGS:   16 11:31:39     -102.069187        0.8903
BFGS:   17 11:31:39     -102.109686        0.6049
BFGS:   18 11:31:39     -102.130813        0.3596
BFGS:   19 11:31:39     -102.135869        0.1742
BFGS:   20 11:31:40     -102.137551        0.0320
BFGS:   21 11:31:40     -102.137590        0.0065
BFGS:   22 11:31:40     -102.137592        0.0018
BFGS:   23 11:31:40     -102.137592        0.0000
BFGS:   24 11:31:40     -102.137592        0.0000
BFGS:   25 11:31:40     -102.137592        0.0000
BFGS:   26 11:31:40     -102.137592        0.0000
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