element(s):
['O', 'Ti']
AFLOW prototype label:
AB3_hP16_163_ac_i
Parameter names:
['a', 'c/a', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2415', '1.8524087', '0.32915991', '0.33398421', '0.11725308']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Ti']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]
 [0.33398421 0.0048243  0.61725308]]
spacegroup =  163
cell =  [[5.2415, 0, 0], [-2.62075, 4.5392721539361, 0], [0, 0, 9.7094]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:05:32     -171.411316       18.8301
BFGS:    1 09:05:32     -177.232300       15.2395
BFGS:    2 09:05:32     -179.673025       13.0821
BFGS:    3 09:05:32     -181.241086       11.5420
BFGS:    4 09:05:32     -182.508829       10.1641
BFGS:    5 09:05:32     -183.590788        8.8998
BFGS:    6 09:05:32     -184.511777        7.7137
BFGS:    7 09:05:33     -185.288058        6.6130
BFGS:    8 09:05:33     -185.932999        5.5838
BFGS:    9 09:05:33     -186.459138        4.6246
BFGS:   10 09:05:33     -186.877449        3.7328
BFGS:   11 09:05:33     -187.198117        2.9028
BFGS:   12 09:05:33     -187.431248        2.1534
BFGS:   13 09:05:33     -187.585417        1.4403
BFGS:   14 09:05:33     -187.670662        0.7862
BFGS:   15 09:05:33     -187.698343        0.2150
BFGS:   16 09:05:33     -187.700026        0.1873
BFGS:   17 09:05:33     -187.705275        0.1531
BFGS:   18 09:05:33     -187.707611        0.0846
BFGS:   19 09:05:33     -187.708429        0.0404
BFGS:   20 09:05:33     -187.708516        0.0117
BFGS:   21 09:05:33     -187.708523        0.0024
BFGS:   22 09:05:33     -187.708523        0.0008
BFGS:   23 09:05:33     -187.708523        0.0001
BFGS:   24 09:05:33     -187.708523        0.0000
BFGS:   25 09:05:33     -187.708523        0.0000
BFGS:   26 09:05:33     -187.708523        0.0000
BFGS:   27 09:05:33     -187.708523        0.0000
BFGS:   28 09:05:33     -187.708523        0.0000
Minimization converged after 28 steps.
Maximum force component: 4.172082356827769e-09 eV/Angstrom
Maximum stress component: 3.311968831111735e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 4.03708841e-35 2.50000000e-01]
 [3.08102149e-35 0.00000000e+00 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]
 [3.33008994e-01 9.96018477e-01 6.23279934e-01]
 [3.98152268e-03 3.36990517e-01 6.23279934e-01]
 [6.63009483e-01 6.66991006e-01 6.23279934e-01]
 [3.98152268e-03 6.66991006e-01 8.76720066e-01]
 [6.63009483e-01 9.96018477e-01 8.76720066e-01]
 [3.33008994e-01 3.36990517e-01 8.76720066e-01]
 [6.66991006e-01 3.98152268e-03 3.76720066e-01]
 [9.96018477e-01 6.63009483e-01 3.76720066e-01]
 [3.36990517e-01 3.33008994e-01 3.76720066e-01]
 [9.96018477e-01 3.33008994e-01 1.23279934e-01]
 [3.36990517e-01 3.98152268e-03 1.23279934e-01]
 [6.66991006e-01 6.63009483e-01 1.23279934e-01]]
cellpar =  Cell([[5.394816782510475, 1.5163669986294954e-17, -2.6686756923703597e-37], [-2.6974083912552373, 4.672048382416699, 6.528541292599825e-37], [-2.195088737363326e-36, -4.361986933656585e-36, 10.193511670559225]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.67434673e-30 -4.91412842e-30 -8.27029061e-67]
 [-4.96505339e-30  6.14266053e-30 -2.68042095e-30]
 [-6.26821230e-10  7.93125609e-10 -4.17208236e-09]
 [-3.73456310e-10 -9.39405913e-10 -4.17208236e-09]
 [ 1.00027754e-09  1.46280305e-10 -4.17208236e-09]
 [-1.00027754e-09  1.46280305e-10  4.17208236e-09]
 [ 6.26821230e-10  7.93125609e-10  4.17208236e-09]
 [ 3.73456310e-10 -9.39405913e-10  4.17208236e-09]
 [ 6.26821230e-10 -7.93125609e-10  4.17208236e-09]
 [ 3.73456310e-10  9.39405913e-10  4.17208236e-09]
 [-1.00027754e-09 -1.46280305e-10  4.17208236e-09]
 [ 1.00027754e-09 -1.46280305e-10 -4.17208236e-09]
 [-6.26821230e-10 -7.93125609e-10 -4.17208236e-09]
 [-3.73456310e-10  9.39405913e-10 -4.17208236e-09]]
stress =  [-3.31196883e-10 -3.31196883e-10  1.28523230e-10 -1.65641547e-32
 -9.56331917e-33 -5.23734690e-26]
energy per atom =  -11.731782716673127
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0