element(s):
['Cu', 'Mg', 'Si']
AFLOW prototype label:
A3B2C_hP12_194_h_f_a
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0278', '1.5730936', '0.56087554', '0.16836807']
model name:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Mg', 'Si']
representative atom coordinates =  [[0.16836807 0.33673614 0.25      ]
 [0.33333333 0.66666667 0.56087554]
 [0.         0.         0.        ]]
spacegroup =  194
cell =  [[5.0278, 0, 0], [-2.5139, 4.3542025251474, 0], [0, 0, 7.9092]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:11:47      -37.937866        1.1989
BFGS:    1 16:11:47      -37.981480        1.1261
BFGS:    2 16:11:47      -38.090829        0.8779
BFGS:    3 16:11:47      -38.167824        0.5772
BFGS:    4 16:11:47      -38.207474        0.3524
BFGS:    5 16:11:47      -38.217389        0.5499
BFGS:    6 16:11:47      -38.226736        0.5990
BFGS:    7 16:11:48      -38.252946        0.5307
BFGS:    8 16:11:48      -38.266517        0.3038
BFGS:    9 16:11:48      -38.270142        0.1463
BFGS:   10 16:11:48      -38.271717        0.0762
BFGS:   11 16:11:48      -38.272827        0.0545
BFGS:   12 16:11:48      -38.273655        0.0414
BFGS:   13 16:11:48      -38.273998        0.0193
BFGS:   14 16:11:48      -38.274053        0.0046
BFGS:   15 16:11:48      -38.274056        0.0004
BFGS:   16 16:11:48      -38.274056        0.0004
BFGS:   17 16:11:48      -38.274056        0.0004
BFGS:   18 16:11:48      -38.274056        0.0002
BFGS:   19 16:11:48      -38.274056        0.0001
BFGS:   20 16:11:48      -38.274056        0.0000
BFGS:   21 16:11:48      -38.274056        0.0000
BFGS:   22 16:11:48      -38.274056        0.0000
BFGS:   23 16:11:48      -38.274056        0.0000
Minimization converged after 23 steps.
Maximum force component: 8.875988982596994e-10 eV/Angstrom
Maximum stress component: 2.441305271100753e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si']
basis =  [[0.1656424  0.33128481 0.25      ]
 [0.66871519 0.8343576  0.25      ]
 [0.1656424  0.8343576  0.25      ]
 [0.8343576  0.66871519 0.75      ]
 [0.33128481 0.1656424  0.75      ]
 [0.8343576  0.1656424  0.75      ]
 [0.33333333 0.66666667 0.55980189]
 [0.66666667 0.33333333 0.05980189]
 [0.66666667 0.33333333 0.44019811]
 [0.33333333 0.66666667 0.94019811]
 [0.         0.         0.        ]
 [0.         0.         0.5       ]]
cellpar =  Cell([[5.152965944327691, 1.2219194601627323e-17, -6.868944442632441e-38], [-2.5764829721638454, 4.462599412623851, 6.530631879762197e-38], [-3.5111222137927625e-37, -2.665155160018508e-36, 7.966974933008172]])
forces =  [[ 9.01190868e-26 -8.22636441e-10 -5.70746672e-48]
 [ 7.12424056e-10  4.11318220e-10 -6.64293577e-48]
 [-7.12424056e-10  4.11318220e-10 -2.61868127e-31]
 [-2.35185629e-26  8.22636441e-10  5.70746672e-48]
 [-7.12424056e-10 -4.11318220e-10  6.64293577e-48]
 [ 7.12424056e-10 -4.11318220e-10  2.61868127e-31]
 [ 1.27030418e-30 -1.61350301e-30 -8.87598898e-10]
 [-8.04525981e-31  2.20023138e-31 -8.87598898e-10]
 [-2.28654753e-30  1.61350301e-30  8.87598898e-10]
 [ 1.05858682e-30 -8.06751507e-31  8.87598898e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 3.17837926e-11  3.17837926e-11  2.44130527e-10 -3.69800785e-33
 -4.05682606e-47 -1.11598775e-27]
energy per atom =  -3.1895046915014063
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0