element(s):
['Ca', 'Si']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.1632']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[7.1632, 0, 0], [0, 7.1632, 0], [0, 0, 7.1632]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:09:00      -25.899866         2.576834
BFGS:    1 16:09:01      -26.183760         2.564002
BFGS:    2 16:09:02      -26.566748         2.541506
BFGS:    3 16:09:02      -26.945895         2.512679
BFGS:    4 16:09:03      -27.320207         2.476938
BFGS:    5 16:09:03      -27.688599         2.433652
BFGS:    6 16:09:04      -28.049891         2.382140
BFGS:    7 16:09:05      -28.402793         2.321665
BFGS:    8 16:09:05      -28.746183         2.253620
BFGS:    9 16:09:06      -29.079647         2.194100
BFGS:   10 16:09:06      -29.402036         2.102418
BFGS:   11 16:09:07      -29.709746         1.998204
BFGS:   12 16:09:08      -30.000816         1.880371
BFGS:   13 16:09:08      -30.273117         1.747743
BFGS:   14 16:09:09      -30.524336         1.599051
BFGS:   15 16:09:10      -30.751961         1.432919
BFGS:   16 16:09:10      -30.953522         1.252342
BFGS:   17 16:09:11      -31.126232         1.046894
BFGS:   18 16:09:12      -31.266478         0.819180
BFGS:   19 16:09:12      -31.370779         0.567320
BFGS:   20 16:09:13      -31.435365         0.289278
BFGS:   21 16:09:14      -31.456144         0.017147
BFGS:   22 16:09:14      -31.456212         0.000790
BFGS:   23 16:09:15      -31.456212         0.000002
BFGS:   24 16:09:16      -31.456212         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.514660984003985e-30 eV/Angstrom
Maximum stress component: 9.339184573233931e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]
 [0.25 0.25 0.75]
 [0.75 0.75 0.75]
 [0.25 0.75 0.25]
 [0.75 0.25 0.25]
 [0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]]
cellpar =  Cell([[6.545888867408418, 5.029146502287638e-32, -1.3742848454137114e-32], [7.91180876475373e-32, 6.545888867408418, -1.9821041116915358e-17], [-1.8732378151750663e-35, -1.9821041116915358e-17, 6.545888867408418]])
forces =  [[ 4.03421548e-32 -1.47921234e-31 -2.48776621e-30]
 [ 3.09289854e-31  5.64790168e-31 -1.49938342e-30]
 [ 3.96697856e-31 -4.16868933e-31  1.77505481e-30]
 [-1.34473849e-31  4.23592626e-31  2.51466098e-30]
 [ 3.36184624e-31 -3.89974163e-31  1.55989665e-30]
 [-1.14302772e-31  1.34473849e-32  2.51466098e-30]
 [ 2.68947699e-32  1.54644927e-31 -1.64058096e-30]
 [ 2.82395084e-31 -2.42052929e-31 -1.60696250e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-9.33918457e-12 -9.33918457e-12 -9.33918457e-12 -5.12263824e-28
 -3.59578087e-35 -9.05736141e-52]
energy per atom =  -2.6213510366321877
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0