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 17:02:29     -391.674733        16.420082
BFGS:    1 17:02:29     -400.316252        12.383091
BFGS:    2 17:02:29     -403.972892        11.872401
BFGS:    3 17:02:30     -406.574051        11.050424
BFGS:    4 17:02:30     -408.681078        10.116958
BFGS:    5 17:02:31     -410.441758         9.045185
BFGS:    6 17:02:31     -411.916315         7.927717
BFGS:    7 17:02:31     -413.143210         6.670116
BFGS:    8 17:02:32     -414.128676         5.388336
BFGS:    9 17:02:33     -414.878600         3.976012
BFGS:   10 17:02:33     -415.390111         2.502140
BFGS:   11 17:02:34     -415.649723         0.909431
BFGS:   12 17:02:34     -415.686273         0.441220
BFGS:   13 17:02:35     -415.689337         0.097051
BFGS:   14 17:02:35     -415.689648         0.025962
BFGS:   15 17:02:36     -415.689680         0.030375
BFGS:   16 17:02:36     -415.689750         0.026972
BFGS:   17 17:02:37     -415.689780         0.018971
BFGS:   18 17:02:37     -415.689795         0.006875
BFGS:   19 17:02:38     -415.689796         0.001062
BFGS:   20 17:02:38     -415.689796         0.000066
BFGS:   21 17:02:39     -415.689796         0.000005
BFGS:   22 17:02:39     -415.689796         0.000000
BFGS:   23 17:02:40     -415.689796         0.000000
BFGS:   24 17:02:40     -415.689796         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.2633401226655035e-09 eV/Angstrom
Maximum stress component: 4.3533134042549935e-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 3.03138237e-34]
 [3.28176268e-01 3.28176268e-01 2.52615198e-34]
 [3.28176268e-01 6.71823732e-01 0.00000000e+00]
 [6.71823732e-01 3.28176268e-01 5.05230395e-35]
 [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 1.61544504e-48]
 [3.37999136e-01 2.11735722e-16 8.52595995e-49]
 [0.00000000e+00 6.62000864e-01 4.04184316e-34]
 [5.64237154e-37 3.37999136e-01 3.03138237e-34]
 [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 4.48734734e-50]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[8.126701908800703, -4.763612690486088e-36, -6.244336370490469e-33], [-1.3005813215117866e-35, 8.1267019088007, 4.7568244607609126e-18], [2.6160922466912488e-33, 2.227724338177203e-18, 3.8119835283390624]])
forces =  [[ 1.06568680e-10  1.06568680e-10  6.28479974e-29]
 [-1.06568680e-10 -1.06568680e-10 -6.26130657e-29]
 [-1.06568680e-10  1.06568680e-10  6.24721068e-29]
 [ 1.06568680e-10 -1.06568680e-10 -6.23311478e-29]
 [ 1.06568680e-10  1.06568680e-10  6.25660794e-29]
 [-1.06568680e-10 -1.06568680e-10 -6.25660794e-29]
 [-1.06568680e-10  1.06568680e-10  6.24955999e-29]
 [ 1.06568680e-10 -1.06568680e-10 -6.20962162e-29]
 [-1.26334012e-09 -3.50592672e-31 -1.17465812e-32]
 [ 1.26334012e-09 -6.26058342e-32  2.34931623e-32]
 [-8.01354678e-31 -1.26334012e-09 -7.39491919e-28]
 [-2.02182458e-45  1.26334012e-09  7.39480172e-28]
 [-1.26334012e-09 -4.00677339e-31 -2.34931623e-32]
 [ 1.26334012e-09 -7.40507256e-46  3.81763888e-32]
 [-8.01354678e-31 -1.26334012e-09 -7.39502564e-28]
 [ 1.20203202e-30  1.26334012e-09  7.39474299e-28]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 4.35331340e-11  4.35331340e-11  2.60523515e-11  8.35319716e-27
 -1.59153101e-33  4.14411716e-49]
energy per atom =  -23.093877558698555
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0