element(s):
['Fe', 'Si']
AFLOW prototype label:
A2B_hP6_164_abd_d
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0848', '1.3250832', '0.30278722', '0.7758348']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.69721278]
 [0.33333333 0.66666667 0.2241652 ]]
spacegroup =  164
cell =  [[4.0848, 0, 0], [-2.0424, 3.5375405693787, 0], [0, 0, 5.4127]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 00:14:52      -66.168612       12.9639
BFGS:    1 00:14:52      -67.421503       12.8752
BFGS:    2 00:14:52      -68.556455       12.7697
BFGS:    3 00:14:52      -69.611070       12.6194
BFGS:    4 00:14:52      -70.604643       12.4063
BFGS:    5 00:14:52      -71.543072       12.0828
BFGS:    6 00:14:52      -72.425263       11.6428
BFGS:    7 00:14:52      -73.244533       11.0364
BFGS:    8 00:14:52      -73.995616       10.1971
BFGS:    9 00:14:52      -74.666469        9.1064
BFGS:   10 00:14:52      -75.248265        7.7329
BFGS:   11 00:14:52      -75.733584        6.0759
BFGS:   12 00:14:52      -76.112241        4.0859
BFGS:   13 00:14:52      -76.366483        1.7206
BFGS:   14 00:14:52      -76.453424        0.9041
BFGS:   15 00:14:52      -76.460954        0.3862
BFGS:   16 00:14:52      -76.465175        0.0762
BFGS:   17 00:14:52      -76.465394        0.0541
BFGS:   18 00:14:52      -76.465516        0.0507
BFGS:   19 00:14:52      -76.465578        0.0214
BFGS:   20 00:14:52      -76.465587        0.0034
BFGS:   21 00:14:52      -76.465587        0.0002
BFGS:   22 00:14:52      -76.465587        0.0000
BFGS:   23 00:14:52      -76.465587        0.0000
BFGS:   24 00:14:52      -76.465587        0.0000
BFGS:   25 00:14:52      -76.465587        0.0000
Minimization converged after 25 steps.
Maximum force component: 4.019929302628844e-10 eV/Angstrom
Maximum stress component: 4.0748618604364093e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.69361001]
 [0.66666667 0.33333333 0.30638999]
 [0.33333333 0.66666667 0.1838943 ]
 [0.66666667 0.33333333 0.8161057 ]]
cellpar =  Cell([[3.8993465101880913, 1.0644629825118412e-17, -3.6027692640674e-36], [-1.9496732550940457, 3.376933135981085, -3.31584378609924e-36], [1.0011568392433132e-35, 1.561435302395462e-35, 4.803228002682119]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.09875784e-30  1.77595369e-30 -2.72865700e-10]
 [ 3.07604202e-30 -3.55190737e-30  2.72865700e-10]
 [ 2.56336835e-31 -1.30610048e-45 -4.01992930e-10]
 [-1.02534734e-30  1.77595369e-30  4.01992930e-10]]
stress =  [-4.82991135e-11 -4.82991135e-11 -4.07486186e-10 -1.04243433e-46
 -1.52420344e-46  5.78625723e-27]
energy per atom =  -12.744264515154477
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0