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 15:35:49      -66.168612        12.963928
BFGS:    1 15:35:49      -67.421503        12.875231
BFGS:    2 15:35:49      -68.556455        12.769678
BFGS:    3 15:35:50      -69.611070        12.619388
BFGS:    4 15:35:50      -70.604643        12.406326
BFGS:    5 15:35:50      -71.543072        12.082789
BFGS:    6 15:35:51      -72.425263        11.642834
BFGS:    7 15:35:51      -73.244533        11.036373
BFGS:    8 15:35:51      -73.995616        10.197071
BFGS:    9 15:35:52      -74.666469         9.106443
BFGS:   10 15:35:52      -75.248265         7.732910
BFGS:   11 15:35:52      -75.733584         6.075892
BFGS:   12 15:35:53      -76.112241         4.085912
BFGS:   13 15:35:53      -76.366483         1.720629
BFGS:   14 15:35:53      -76.453424         0.904143
BFGS:   15 15:35:54      -76.460954         0.386250
BFGS:   16 15:35:54      -76.465175         0.076182
BFGS:   17 15:35:54      -76.465394         0.054071
BFGS:   18 15:35:55      -76.465516         0.050716
BFGS:   19 15:35:55      -76.465578         0.021373
BFGS:   20 15:35:56      -76.465587         0.003446
BFGS:   21 15:35:56      -76.465587         0.000245
BFGS:   22 15:35:57      -76.465587         0.000015
BFGS:   23 15:35:57      -76.465587         0.000001
BFGS:   24 15:35:58      -76.465587         0.000000
BFGS:   25 15:35:58      -76.465587         0.000000
Minimization converged after 25 steps.
Maximum force component: 4.020222010110362e-10 eV/Angstrom
Maximum stress component: 4.0748654444964026e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.35971829e-52 0.00000000e+00 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 6.93610008e-01]
 [6.66666667e-01 3.33333333e-01 3.06389992e-01]
 [3.33333333e-01 6.66666667e-01 1.83894300e-01]
 [6.66666667e-01 3.33333333e-01 8.16105700e-01]]
cellpar =  Cell([[3.899346510188092, 1.0795907762650134e-17, -6.18966339366326e-37], [-1.949673255094046, 3.3769331359810835, 3.849568071257114e-37], [7.475241074208284e-36, 5.708482025633142e-36, 4.803228002682119]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.02534734e-30  1.77595369e-30 -2.72821895e-10]
 [ 2.56336835e-31  4.43988422e-31  2.72821895e-10]
 [-6.25665254e-46 -4.77790458e-46 -4.02022201e-10]
 [-2.56336835e-31  4.43988422e-31  4.02022201e-10]]
stress =  [-4.83021704e-11 -4.83021704e-11 -4.07486544e-10  1.37529113e-45
  4.63863801e-46  1.08694800e-26]
energy per atom =  -12.744264515154478
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0