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 17:07:04      -25.899866         2.576834
BFGS:    1 17:07:04      -26.183760         2.564002
BFGS:    2 17:07:05      -26.566748         2.541506
BFGS:    3 17:07:05      -26.945895         2.512679
BFGS:    4 17:07:06      -27.320207         2.476938
BFGS:    5 17:07:06      -27.688599         2.433652
BFGS:    6 17:07:06      -28.049891         2.382140
BFGS:    7 17:07:07      -28.402793         2.321665
BFGS:    8 17:07:07      -28.746183         2.253620
BFGS:    9 17:07:07      -29.079647         2.194100
BFGS:   10 17:07:08      -29.402036         2.102418
BFGS:   11 17:07:08      -29.709746         1.998204
BFGS:   12 17:07:08      -30.000816         1.880371
BFGS:   13 17:07:08      -30.273117         1.747743
BFGS:   14 17:07:09      -30.524336         1.599051
BFGS:   15 17:07:09      -30.751961         1.432919
BFGS:   16 17:07:09      -30.953522         1.252342
BFGS:   17 17:07:09      -31.126232         1.046894
BFGS:   18 17:07:09      -31.266478         0.819180
BFGS:   19 17:07:09      -31.370779         0.567320
BFGS:   20 17:07:09      -31.435365         0.289278
BFGS:   21 17:07:09      -31.456144         0.017147
BFGS:   22 17:07:09      -31.456212         0.000790
BFGS:   23 17:07:09      -31.456212         0.000002
BFGS:   24 17:07:09      -31.456212         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.2726080550624253e-30 eV/Angstrom
Maximum stress component: 9.339128629822236e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.09055723e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[6.545888867408418, -2.7512796312437334e-32, 1.1368799828488682e-34], [-3.1799238501907185e-32, 6.545888867408418, 6.519053418609296e-20], [-7.349716217124533e-35, 6.519053418609015e-20, 6.545888867408418]])
forces =  [[ 4.97553243e-31  1.34473849e-31 -1.43887019e-30]
 [ 1.54644927e-31 -3.76526778e-31 -1.10268557e-30]
 [ 1.41197542e-31  2.55500314e-31  1.22371203e-30]
 [ 2.55500314e-31 -3.56355701e-31  2.27260806e-30]
 [-5.51342783e-31 -3.76526778e-31  1.53300188e-30]
 [-6.72369247e-32 -4.84105858e-31  1.43887019e-30]
 [-1.34473849e-32 -5.91684937e-31 -4.50487396e-31]
 [-5.37895398e-31  2.55500314e-31 -9.81659101e-31]
 [ 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 =  [-9.33912863e-12 -9.33912863e-12 -9.33912863e-12  1.31889496e-30
  9.58874897e-35  3.03521223e-54]
energy per atom =  -2.621351036632188
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0