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:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001
==== 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 09:18:10      -25.221472         2.536216
BFGS:    1 09:18:10      -25.493671         1.965243
BFGS:    2 09:18:10      -25.760518         1.326508
BFGS:    3 09:18:10      -25.947853         1.371069
BFGS:    4 09:18:11      -26.091229         1.252875
BFGS:    5 09:18:11      -26.207841         1.065750
BFGS:    6 09:18:11      -26.306544         0.841958
BFGS:    7 09:18:11      -26.387647         0.577756
BFGS:    8 09:18:11      -26.447041         0.490816
BFGS:    9 09:18:11      -26.471856         0.596276
BFGS:   10 09:18:11      -26.480501         0.491974
BFGS:   11 09:18:11      -26.496805         0.373914
BFGS:   12 09:18:11      -26.525579         0.226805
BFGS:   13 09:18:11      -26.528021         0.248691
BFGS:   14 09:18:11      -26.529976         0.257983
BFGS:   15 09:18:11      -26.534910         0.217466
BFGS:   16 09:18:11      -26.538364         0.113017
BFGS:   17 09:18:11      -26.540241         0.068421
BFGS:   18 09:18:11      -26.540904         0.072787
BFGS:   19 09:18:11      -26.541093         0.063304
BFGS:   20 09:18:11      -26.541518         0.018689
BFGS:   21 09:18:11      -26.541576         0.005670
BFGS:   22 09:18:11      -26.541582         0.000470
BFGS:   23 09:18:11      -26.541582         0.000073
BFGS:   24 09:18:11      -26.541582         0.000003
BFGS:   25 09:18:11      -26.541582         0.000000
BFGS:   26 09:18:11      -26.541582         0.000000
BFGS:   27 09:18:11      -26.541582         0.000000
Minimization converged after 27 steps.
Maximum force component: 3.99194354308574e-09 eV/Angstrom
Maximum stress component: 9.469401617802973e-11 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 0.6751009 ]
 [0.66666667 0.33333333 0.3248991 ]
 [0.33333333 0.66666667 0.14742859]
 [0.66666667 0.33333333 0.85257141]]
cellpar =  Cell([[4.0076818838858275, -2.3954795753341696e-17, 4.089680461028006e-37], [-2.0038409419429137, 3.470754321731805, 9.436574942339155e-37], [7.715021690899523e-36, 1.7573075955332717e-36, 4.977124658631261]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.87969862e-32 -1.14080933e-31 -4.31747860e-10]
 [-8.85056335e-32  2.85202333e-32  4.31747860e-10]
 [ 7.40977397e-32 -5.70404666e-32  3.99194354e-09]
 [-5.76315753e-32  1.42601166e-32 -3.99194354e-09]]
stress =  [-9.46940162e-11 -9.46940162e-11 -3.36953017e-11  2.46598863e-46
  2.20204401e-46  3.04292810e-26]
energy per atom =  -4.423596940189632
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0