element(s):
['Pt', 'Ti']
AFLOW prototype label:
A8B_tI18_139_hi_a
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.3895', '0.46865725', '0.66233709', '0.6706825']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pt', 'Pt', 'Ti']
representative atom coordinates =  [[0.66233709 0.66233709 0.        ]
 [0.6706825  0.         0.        ]
 [0.         0.         0.        ]]
spacegroup =  139
cell =  [[8.3895, 0, 0], [0, 8.3895, 0], [0, 0, 3.9318]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:08:30     -391.674733       16.4201
BFGS:    1 17:08:30     -400.316252       12.3831
BFGS:    2 17:08:30     -403.972892       11.8724
BFGS:    3 17:08:30     -406.574051       11.0504
BFGS:    4 17:08:30     -408.681078       10.1170
BFGS:    5 17:08:31     -410.441758        9.0452
BFGS:    6 17:08:31     -411.916315        7.9277
BFGS:    7 17:08:31     -413.143210        6.6701
BFGS:    8 17:08:31     -414.128676        5.3883
BFGS:    9 17:08:31     -414.878600        3.9760
BFGS:   10 17:08:31     -415.390111        2.5021
BFGS:   11 17:08:31     -415.649723        0.9094
BFGS:   12 17:08:31     -415.686273        0.4412
BFGS:   13 17:08:31     -415.689337        0.0971
BFGS:   14 17:08:31     -415.689648        0.0260
BFGS:   15 17:08:31     -415.689680        0.0304
BFGS:   16 17:08:31     -415.689750        0.0270
BFGS:   17 17:08:31     -415.689780        0.0190
BFGS:   18 17:08:31     -415.689795        0.0069
BFGS:   19 17:08:31     -415.689796        0.0011
BFGS:   20 17:08:32     -415.689796        0.0001
BFGS:   21 17:08:32     -415.689796        0.0000
BFGS:   22 17:08:32     -415.689796        0.0000
BFGS:   23 17:08:32     -415.689796        0.0000
BFGS:   24 17:08:32     -415.689796        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.26328402018829e-09 eV/Angstrom
Maximum stress component: 4.353031169476667e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Ti', 'Ti']
basis =  [[6.71823732e-01 6.71823732e-01 0.00000000e+00]
 [3.28176268e-01 3.28176268e-01 0.00000000e+00]
 [3.28176268e-01 6.71823732e-01 1.01046079e-33]
 [6.71823732e-01 3.28176268e-01 0.00000000e+00]
 [1.71823732e-01 1.71823732e-01 5.00000000e-01]
 [8.28176268e-01 8.28176268e-01 5.00000000e-01]
 [8.28176268e-01 1.71823732e-01 5.00000000e-01]
 [1.71823732e-01 8.28176268e-01 5.00000000e-01]
 [6.62000864e-01 2.11735722e-16 3.98566070e-37]
 [3.37999136e-01 2.11735722e-16 1.54036743e-33]
 [0.00000000e+00 6.62000864e-01 1.01046079e-33]
 [0.00000000e+00 3.37999136e-01 0.00000000e+00]
 [1.62000864e-01 5.00000000e-01 5.00000000e-01]
 [8.37999136e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.62000864e-01 5.00000000e-01]
 [5.00000000e-01 8.37999136e-01 5.00000000e-01]
 [0.00000000e+00 2.11735722e-16 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[8.1267019088007, -7.974147214894148e-36, 4.5565851193443747e-35], [-4.383485410802049e-36, 8.126701908800703, -5.7478157851656665e-18], [4.8026596203464313e-33, -2.6927693679834506e-18, 3.8119835283390615]])
forces =  [[ 1.06561876e-10  1.06561876e-10 -7.46168051e-29]
 [-1.06561876e-10 -1.06561876e-10  7.59324222e-29]
 [-1.06561876e-10  1.06561876e-10 -7.62613265e-29]
 [ 1.06561876e-10 -1.06561876e-10  7.46168051e-29]
 [ 1.06561876e-10  1.06561876e-10 -7.58384495e-29]
 [-1.06561876e-10 -1.06561876e-10  7.61203675e-29]
 [-1.06561876e-10  1.06561876e-10 -7.57444769e-29]
 [ 1.06561876e-10 -1.06561876e-10  7.59324222e-29]
 [-1.26328402e-09  4.00677339e-31 -7.08342884e-45]
 [ 1.26328402e-09  4.00677339e-31  7.08286206e-45]
 [ 6.81406447e-46 -1.26328402e-09  8.93489624e-28]
 [-8.01354678e-31  1.26328402e-09 -8.93489624e-28]
 [-1.26328402e-09  1.23950323e-45  9.39726493e-32]
 [ 1.26328402e-09 -1.23956961e-45  7.08314545e-45]
 [ 6.81406447e-46 -1.26328402e-09  8.93489624e-28]
 [-6.81406447e-46  1.26328402e-09 -8.93489624e-28]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 4.35303117e-11  4.35303117e-11  2.60465163e-11 -8.28025663e-27
 -6.36612405e-33  3.75252377e-49]
energy per atom =  -23.09387755869855
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0