element(s):
['Fe', 'Si']
AFLOW prototype label:
A5B3_hP16_193_dg_g
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:
['6.9378', '0.68768197', '0.76519901', '0.39902109']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]
 [0.23480099 0.         0.25      ]
 [0.60097891 0.         0.25      ]]
spacegroup =  193
cell =  [[6.9378, 0, 0], [-3.4689, 6.0083110463757, 0], [0, 0, 4.771]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:01:30     -188.779921         9.672261
BFGS:    1 16:01:30     -190.603515         9.402505
BFGS:    2 16:01:30     -192.067193         8.996454
BFGS:    3 16:01:30     -193.345123         8.531890
BFGS:    4 16:01:31     -194.493121         8.030009
BFGS:    5 16:01:31     -195.537027         7.508760
BFGS:    6 16:01:31     -196.488509         6.966218
BFGS:    7 16:01:31     -197.352750         6.378785
BFGS:    8 16:01:31     -198.130845         5.760340
BFGS:    9 16:01:31     -198.822730         5.118236
BFGS:   10 16:01:31     -199.426055         4.434223
BFGS:   11 16:01:31     -199.936832         3.705371
BFGS:   12 16:01:31     -200.350658         2.939192
BFGS:   13 16:01:32     -200.663224         2.120054
BFGS:   14 16:01:32     -200.868545         1.254113
BFGS:   15 16:01:32     -200.961371         0.329220
BFGS:   16 16:01:32     -200.967069         0.112857
BFGS:   17 16:01:32     -200.967260         0.094142
BFGS:   18 16:01:32     -200.967655         0.013251
BFGS:   19 16:01:32     -200.967665         0.007672
BFGS:   20 16:01:33     -200.967671         0.000257
BFGS:   21 16:01:33     -200.967671         0.000022
BFGS:   22 16:01:33     -200.967671         0.000000
BFGS:   23 16:01:33     -200.967671         0.000000
BFGS:   24 16:01:33     -200.967671         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.7846344409421486e-09 eV/Angstrom
Maximum stress component: 7.382823874563826e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 5.43457164e-36]
 [6.66666663e-01 3.33333337e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]
 [3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [2.37134847e-01 3.33333326e-09 2.50000000e-01]
 [9.99999997e-01 2.37134853e-01 2.50000000e-01]
 [7.62865147e-01 7.62865153e-01 2.50000000e-01]
 [7.62865147e-01 3.33333326e-09 7.50000000e-01]
 [9.99999997e-01 7.62865153e-01 7.50000000e-01]
 [2.37134847e-01 2.37134853e-01 7.50000000e-01]
 [5.93961477e-01 3.33333326e-09 2.50000000e-01]
 [9.99999997e-01 5.93961484e-01 2.50000000e-01]
 [4.06038516e-01 4.06038523e-01 2.50000000e-01]
 [4.06038516e-01 3.33333326e-09 7.50000000e-01]
 [9.99999997e-01 4.06038523e-01 7.50000000e-01]
 [5.93961477e-01 5.93961484e-01 7.50000000e-01]]
cellpar =  Cell([[6.604294727293211, 5.58778407349787e-18, -8.098639631731961e-37], [-3.3021473636466054, 5.719487007915533, -1.5068658963039783e-36], [-3.4124618526890166e-36, -5.7747455006440334e-36, 4.6093674939245615]])
forces =  [[-5.20986992e-30  3.00791980e-30 -1.21204994e-30]
 [ 2.38785705e-30 -1.12796992e-30 -1.21204994e-30]
 [ 4.34155826e-30 -3.00791980e-30 -1.81807491e-30]
 [-2.60493496e-30  1.50395990e-30 -1.83279192e-67]
 [ 1.14412166e-09  9.67270350e-28  1.51506242e-31]
 [-5.72060828e-10  9.90838420e-10  4.54518727e-31]
 [-5.72060828e-10 -9.90838420e-10  4.01348049e-46]
 [-1.14412166e-09 -9.70278270e-28 -1.51506242e-31]
 [ 5.72060828e-10 -9.90838420e-10 -4.54518727e-31]
 [ 5.72060828e-10  9.90838420e-10 -4.01348049e-46]
 [-1.78463444e-09 -1.50694164e-27 -6.06024969e-31]
 [ 8.92317220e-10 -1.54553876e-09  6.06024969e-31]
 [ 8.92317220e-10  1.54553876e-09  1.21204994e-30]
 [ 1.78463444e-09  1.50994956e-27 -9.09037453e-31]
 [-8.92317220e-10  1.54553876e-09 -9.09037453e-31]
 [-8.92317220e-10 -1.54553876e-09 -7.19654651e-31]]
stress =  [ 2.44457019e-11  2.44457019e-11 -7.38282387e-11  3.74034820e-33
  5.37102327e-47  1.13849186e-26]
energy per atom =  -12.560479412290897
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0