element(s):
['Fe', 'Pt']
AFLOW prototype label:
AB_tP2_123_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.8506', '1.2618747']
Parameter values for parameter set 1:
['2.6559', '1.4092398']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Pt']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[2.8506, 0, 0], [0, 2.8506, 0], [0, 0, 3.5971]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:32:53      -31.367773       13.7747
BFGS:    1 16:32:53      -32.955707        9.5196
BFGS:    2 16:32:53      -33.694087        3.1803
BFGS:    3 16:32:53      -33.803534        2.7351
BFGS:    4 16:32:53      -33.841750        1.3273
BFGS:    5 16:32:53      -33.853707        0.2563
BFGS:    6 16:32:53      -33.854170        0.0837
BFGS:    7 16:32:54      -33.854212        0.0006
BFGS:    8 16:32:54      -33.854212        0.0000
BFGS:    9 16:32:54      -33.854212        0.0000
BFGS:   10 16:32:54      -33.854212        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6049298222074934e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Pt']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.640719413090351, -7.673866963768601e-35, -1.3345356804601167e-32], [-1.0543185441893157e-34, 2.640719413090351, -6.193730004588442e-18], [9.45235820464326e-33, -8.339730012527709e-18, 3.6031366719064284]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.60492982e-11 1.60492982e-11 1.19676977e-11 8.44441174e-28
 1.63470980e-44 1.15398574e-60]
energy per atom =  -16.927106191637826
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Pt']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[2.6559, 0, 0], [0, 2.6559, 0], [0, 0, 3.7428]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:32:54      -33.519337        6.8169
BFGS:    1 16:32:54      -33.793666        2.8105
BFGS:    2 16:32:54      -33.847766        0.7934
BFGS:    3 16:32:54      -33.853830        0.1817
BFGS:    4 16:32:54      -33.854212        0.0092
BFGS:    5 16:32:54      -33.854212        0.0009
BFGS:    6 16:32:54      -33.854212        0.0000
BFGS:    7 16:32:54      -33.854212        0.0000
BFGS:    8 16:32:54      -33.854212        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.334285159008972e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Pt']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.640719413100391, 2.969631829180332e-34, 1.6257636638833548e-32], [2.265176945164878e-34, 2.64071941310039, 2.9958404930841363e-19], [2.3486905394338006e-35, 4.051454652114492e-19, 3.603136671888058]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 6.33428516e-11  6.33428516e-11  8.91603377e-12 -7.21528457e-28
 -2.59088097e-33  2.09666397e-49]
energy per atom =  -16.927106191637815
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0