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:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== 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 10:16:58      -27.606629         1.228104
BFGS:    1 10:16:58      -27.637880         1.188965
BFGS:    2 10:16:59      -27.720093         1.070734
BFGS:    3 10:16:59      -27.791588         0.940296
BFGS:    4 10:16:59      -27.851370         0.796765
BFGS:    5 10:17:00      -27.898575         0.639561
BFGS:    6 10:17:00      -27.932675         0.468824
BFGS:    7 10:17:01      -27.953892         0.310851
BFGS:    8 10:17:01      -27.964533         0.390416
BFGS:    9 10:17:01      -27.970464         0.384825
BFGS:   10 10:17:02      -27.990132         0.284251
BFGS:   11 10:17:03      -28.005731         0.160182
BFGS:   12 10:17:03      -28.010293         0.147304
BFGS:   13 10:17:04      -28.011838         0.124000
BFGS:   14 10:17:05      -28.013335         0.122970
BFGS:   15 10:17:06      -28.015751         0.123233
BFGS:   16 10:17:06      -28.017537         0.073600
BFGS:   17 10:17:07      -28.018092         0.019399
BFGS:   18 10:17:08      -28.018153         0.006441
BFGS:   19 10:17:08      -28.018157         0.004643
BFGS:   20 10:17:09      -28.018159         0.003888
BFGS:   21 10:17:10      -28.018160         0.001487
BFGS:   22 10:17:11      -28.018160         0.000257
BFGS:   23 10:17:12      -28.018160         0.000064
BFGS:   24 10:17:13      -28.018160         0.000006
BFGS:   25 10:17:14      -28.018160         0.000000
BFGS:   26 10:17:15      -28.018160         0.000000
Minimization converged after 26 steps.
Maximum force component: 4.2741044176120005e-09 eV/Angstrom
Maximum stress component: 6.601836661725612e-12 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]
 [1.12055247e-52 0.00000000e+00 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 6.87799797e-01]
 [6.66666667e-01 3.33333333e-01 3.12200203e-01]
 [3.33333333e-01 6.66666667e-01 2.04598622e-01]
 [6.66666667e-01 3.33333333e-01 7.95401378e-01]]
cellpar =  Cell([[4.11807676188424, -3.225832780515643e-20, 1.0643443713784984e-37], [-2.05903838094212, 3.5663590905261127, 1.3600880630436522e-37], [-9.307323875154026e-36, -1.2746064117752917e-35, 4.9624217663837795]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.38394767e-32  7.19998217e-45 -2.80316705e-09]
 [ 6.76789534e-32 -1.17223386e-31  2.80316705e-09]
 [ 2.70715814e-31 -2.34446772e-31 -4.27410442e-09]
 [-4.56832935e-31  3.22364311e-31  4.27410442e-09]]
stress =  [ 4.77761947e-12  4.77761947e-12  6.60183666e-12 -3.71450070e-33
  1.12470003e-47 -3.45030664e-29]
energy per atom =  -4.669693395841728
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0