element(s):
['Fe', 'Si']
AFLOW prototype label:
A5B3_oC32_63_ceg_cg
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'x4', 'y4', 'x5', 'y5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.1841', '0.58014954', '0.39852759', '0.22872689', '0.59074389', '0.66980269', '0.88664935', '0.8811133', '0.19726495', '0.20345628']
model name:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Si', 'Si']
representative atom coordinates =  [[0.         0.22872689 0.25      ]
 [0.66980269 0.         0.        ]
 [0.38664935 0.3811133  0.25      ]
 [0.         0.59074389 0.25      ]
 [0.69726495 0.70345628 0.25      ]]
spacegroup =  63
cell =  [[12.1841, 0, 0], [0, 7.0686, 0], [0, 0, 4.8557]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:37:55     -144.620635         0.551975
BFGS:    1 15:37:55     -144.665927         0.425467
BFGS:    2 15:37:55     -144.768108         0.303800
BFGS:    3 15:37:55     -144.777759         0.295507
BFGS:    4 15:37:55     -144.832521         0.235008
BFGS:    5 15:37:55     -144.847262         0.184508
BFGS:    6 15:37:55     -144.849548         0.176390
BFGS:    7 15:37:56     -144.861216         0.132843
BFGS:    8 15:37:56     -144.869285         0.101354
BFGS:    9 15:37:56     -144.874991         0.079939
BFGS:   10 15:37:57     -144.876796         0.075619
BFGS:   11 15:37:57     -144.877825         0.072957
BFGS:   12 15:37:57     -144.878740         0.067232
BFGS:   13 15:37:57     -144.879448         0.058596
BFGS:   14 15:37:57     -144.879952         0.060906
BFGS:   15 15:37:57     -144.880567         0.062513
BFGS:   16 15:37:58     -144.881490         0.049065
BFGS:   17 15:37:58     -144.882486         0.044784
BFGS:   18 15:37:58     -144.883067         0.047036
BFGS:   19 15:37:58     -144.883264         0.045988
BFGS:   20 15:37:58     -144.883382         0.044552
BFGS:   21 15:37:59     -144.883565         0.042497
BFGS:   22 15:37:59     -144.883800         0.040328
BFGS:   23 15:37:59     -144.884044         0.038400
BFGS:   24 15:38:00     -144.884270         0.036489
BFGS:   25 15:38:00     -144.884507         0.033555
BFGS:   26 15:38:00     -144.884756         0.028783
BFGS:   27 15:38:00     -144.884972         0.023515
BFGS:   28 15:38:01     -144.885144         0.022994
BFGS:   29 15:38:01     -144.885325         0.019787
BFGS:   30 15:38:01     -144.885564         0.017403
BFGS:   31 15:38:02     -144.885802         0.013768
BFGS:   32 15:38:02     -144.885927         0.010763
BFGS:   33 15:38:02     -144.885960         0.009417
BFGS:   34 15:38:02     -144.885970         0.008829
BFGS:   35 15:38:03     -144.885979         0.008523
BFGS:   36 15:38:03     -144.885988         0.008567
BFGS:   37 15:38:03     -144.885993         0.008738
BFGS:   38 15:38:04     -144.885998         0.008700
BFGS:   39 15:38:04     -144.886006         0.008102
BFGS:   40 15:38:04     -144.886018         0.006227
BFGS:   41 15:38:04     -144.886032         0.004036
BFGS:   42 15:38:04     -144.886040         0.001797
BFGS:   43 15:38:05     -144.886041         0.000306
BFGS:   44 15:38:05     -144.886041         0.000040
BFGS:   45 15:38:05     -144.886041         0.000003
BFGS:   46 15:38:06     -144.886041         0.000000
BFGS:   47 15:38:06     -144.886041         0.000000
BFGS:   48 15:38:06     -144.886041         0.000000
Minimization converged after 48 steps.
Maximum force component: 7.135095054322985e-09 eV/Angstrom
Maximum stress component: 4.0166951457870764e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.55082274e-36 2.34669464e-01 2.50000000e-01]
 [0.00000000e+00 7.65330536e-01 7.50000000e-01]
 [5.00000000e-01 7.34669464e-01 2.50000000e-01]
 [5.00000000e-01 2.65330536e-01 7.50000000e-01]
 [6.66666667e-01 6.28256246e-17 0.00000000e+00]
 [3.33333333e-01 6.28256246e-17 5.00000000e-01]
 [1.66666667e-01 5.00000000e-01 0.00000000e+00]
 [8.33333333e-01 5.00000000e-01 5.00000000e-01]
 [3.33333333e-01 6.28256246e-17 0.00000000e+00]
 [6.66666667e-01 6.28256246e-17 5.00000000e-01]
 [8.33333333e-01 5.00000000e-01 0.00000000e+00]
 [1.66666667e-01 5.00000000e-01 5.00000000e-01]
 [3.82665268e-01 3.82665268e-01 2.50000000e-01]
 [6.17334732e-01 6.17334732e-01 7.50000000e-01]
 [6.17334732e-01 3.82665268e-01 2.50000000e-01]
 [3.82665268e-01 6.17334732e-01 7.50000000e-01]
 [8.82665268e-01 8.82665268e-01 2.50000000e-01]
 [1.17334732e-01 1.17334732e-01 7.50000000e-01]
 [1.17334732e-01 8.82665268e-01 2.50000000e-01]
 [8.82665268e-01 1.17334732e-01 7.50000000e-01]
 [0.00000000e+00 5.99812219e-01 2.50000000e-01]
 [7.31745233e-37 4.00187781e-01 7.50000000e-01]
 [5.00000000e-01 9.98122189e-02 2.50000000e-01]
 [5.00000000e-01 9.00187781e-01 7.50000000e-01]
 [7.00093891e-01 7.00093891e-01 2.50000000e-01]
 [2.99906109e-01 2.99906109e-01 7.50000000e-01]
 [2.99906109e-01 7.00093891e-01 2.50000000e-01]
 [7.00093891e-01 2.99906109e-01 7.50000000e-01]
 [2.00093891e-01 2.00093891e-01 2.50000000e-01]
 [7.99906109e-01 7.99906109e-01 7.50000000e-01]
 [7.99906109e-01 2.00093891e-01 2.50000000e-01]
 [2.00093891e-01 7.99906109e-01 7.50000000e-01]]
cellpar =  Cell([[12.105307756248349, -4.105965235140828e-37, 0.0], [1.0204027521625199e-37, 6.989002690273415, 0.0], [0.0, 0.0, 4.862632273422263]])
forces =  [[-2.03444777e-47 -1.39344596e-09  0.00000000e+00]
 [ 2.03444777e-47  1.39344596e-09  0.00000000e+00]
 [-2.03444777e-47 -1.39344596e-09  3.74603564e-33]
 [ 2.03444777e-47  1.39344596e-09  0.00000000e+00]
 [-4.44158092e-09  1.50652732e-46  0.00000000e+00]
 [ 4.44158092e-09  4.30730546e-32  5.99365703e-32]
 [-4.44158092e-09  1.50652732e-46  0.00000000e+00]
 [ 4.44158092e-09 -1.50652732e-46  1.19873141e-31]
 [ 4.44158092e-09  2.15365273e-32  5.99365703e-32]
 [-4.44158092e-09  1.50652732e-46  0.00000000e+00]
 [ 4.44158092e-09 -1.50652732e-46  0.00000000e+00]
 [-4.44158092e-09  1.50652732e-46  0.00000000e+00]
 [-2.66776208e-09  6.48449362e-09  0.00000000e+00]
 [ 2.66776208e-09 -6.48449362e-09  0.00000000e+00]
 [ 2.66776208e-09  6.48449362e-09  7.49207128e-33]
 [-2.66776208e-09 -6.48449362e-09 -1.49841426e-32]
 [-2.66776208e-09  6.48449362e-09 -1.12381069e-32]
 [ 2.66776208e-09 -6.48449362e-09  0.00000000e+00]
 [ 2.66776208e-09  6.48449362e-09  0.00000000e+00]
 [-2.66776208e-09 -6.48449362e-09 -4.49524277e-32]
 [-9.37375978e-47 -6.42033081e-09  2.99682851e-32]
 [ 9.37375978e-47  6.42033081e-09  0.00000000e+00]
 [-9.37375978e-47 -6.42033081e-09  0.00000000e+00]
 [ 9.37375978e-47  6.42033081e-09 -2.24762138e-32]
 [-7.13509505e-09 -5.31320626e-09  0.00000000e+00]
 [ 7.13509505e-09  5.31320626e-09  5.99365703e-32]
 [ 7.13509505e-09 -5.31320626e-09  0.00000000e+00]
 [-7.13509505e-09  5.31320626e-09 -1.49841426e-32]
 [-7.13509505e-09 -5.31320626e-09 -2.99682851e-32]
 [ 7.13509505e-09  5.31320626e-09  2.99682851e-32]
 [ 7.13509505e-09 -5.31320626e-09 -2.99682851e-32]
 [-7.13509505e-09  5.31320626e-09 -2.99682851e-32]]
stress =  [ 4.01669515e-10 -2.60990831e-10 -5.16097335e-11  0.00000000e+00
  0.00000000e+00  2.91379781e-34]
energy per atom =  -4.52768878294391
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A5B3_oC32_63_ceg_cg, while relaxed is A5B3_hP16_193_dg_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.