element(s):
['Si', 'Ti']
AFLOW prototype label:
AB2_cF12_216_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2564']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.2564, 0, 0], [0, 6.2564, 0], [0, 0, 6.2564]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:58:20      -60.573530        19.567870
BFGS:    1 13:58:20      -63.357011        17.569423
BFGS:    2 13:58:20      -65.851376        15.711385
BFGS:    3 13:58:21      -68.076978        13.984404
BFGS:    4 13:58:21      -70.052813        12.379758
BFGS:    5 13:58:21      -71.796614        10.889314
BFGS:    6 13:58:21      -73.327557         9.523039
BFGS:    7 13:58:22      -74.658589         8.274941
BFGS:    8 13:58:22      -75.809999         7.105934
BFGS:    9 13:58:22      -76.791836         5.999203
BFGS:   10 13:58:22      -77.613812         4.973541
BFGS:   11 13:58:22      -78.289932         4.052118
BFGS:   12 13:58:23      -78.830890         3.172036
BFGS:   13 13:58:23      -79.245226         2.363730
BFGS:   14 13:58:23      -79.542595         1.611125
BFGS:   15 13:58:23      -79.731440         0.916061
BFGS:   16 13:58:23      -79.820099         0.274713
BFGS:   17 13:58:23      -79.829375         0.015539
BFGS:   18 13:58:23      -79.829405         0.000286
BFGS:   19 13:58:23      -79.829405         0.000000
BFGS:   20 13:58:23      -79.829405         0.000000
Minimization converged after 20 steps.
Maximum force component: 8.240319523372058e-31 eV/Angstrom
Maximum stress component: 2.6049474756792875e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[2.56344461e-34 3.85185989e-34 2.56920428e-34]
 [3.85523299e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.60932017e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [2.17003481e-37 5.00000000e-01 4.60932017e-34]
 [3.85597412e-34 0.00000000e+00 5.00000000e-01]
 [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]]
cellpar =  Cell([[6.685341433519992, 1.35043347881852e-32, 2.1340342463581934e-35], [-7.099530504270365e-33, 6.685341433519992, -1.593972218344938e-17], [-1.8329982929999308e-33, -1.5939722183449376e-17, 6.685341433519992]])
forces =  [[ 3.64618624e-66 -3.43346647e-33  8.18634354e-51]
 [-8.58366617e-34  8.18634354e-51 -3.43346647e-33]
 [-1.71673323e-33 -3.46778703e-66 -5.48000061e-69]
 [ 4.58757992e-66 -3.43346647e-33 -3.43346647e-33]
 [ 1.37338659e-31  5.49354635e-32 -1.30981497e-49]
 [ 5.49354635e-32  5.49354635e-32  5.49354635e-32]
 [ 4.12015976e-32 -2.74677317e-32  8.24031952e-32]
 [ 1.23604793e-31 -2.74677317e-32  1.09870927e-31]
 [-4.39483708e-31  4.12015976e-31 -9.82361224e-49]
 [-5.42487702e-31 -3.84548244e-31 -8.24031952e-31]
 [-1.92274122e-31  1.37338659e-31  3.02145049e-31]
 [-3.84548244e-31 -2.19741854e-31  5.49354635e-31]]
stress =  [-2.60494748e-13 -2.60494748e-13 -2.60494748e-13  8.12568121e-30
 -8.63786015e-62 -1.65101019e-62]
energy per atom =  -6.652450456121813
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0