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 17:14:46      -60.573530       19.5679
BFGS:    1 17:14:46      -63.357011       17.5694
BFGS:    2 17:14:46      -65.851376       15.7114
BFGS:    3 17:14:46      -68.076978       13.9844
BFGS:    4 17:14:46      -70.052813       12.3798
BFGS:    5 17:14:46      -71.796614       10.8893
BFGS:    6 17:14:46      -73.327557        9.5230
BFGS:    7 17:14:46      -74.658589        8.2749
BFGS:    8 17:14:46      -75.809999        7.1059
BFGS:    9 17:14:46      -76.791836        5.9992
BFGS:   10 17:14:46      -77.613812        4.9735
BFGS:   11 17:14:46      -78.289932        4.0521
BFGS:   12 17:14:46      -78.830890        3.1720
BFGS:   13 17:14:46      -79.245226        2.3637
BFGS:   14 17:14:46      -79.542595        1.6111
BFGS:   15 17:14:46      -79.731440        0.9161
BFGS:   16 17:14:46      -79.820099        0.2747
BFGS:   17 17:14:46      -79.829375        0.0155
BFGS:   18 17:14:46      -79.829405        0.0003
BFGS:   19 17:14:46      -79.829405        0.0000
BFGS:   20 17:14:46      -79.829405        0.0000
Minimization converged after 20 steps.
Maximum force component: 5.960497788572455e-30 eV/Angstrom
Maximum stress component: 2.6052084351551476e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[3.43711378e-36 1.28395330e-34 1.28393371e-34]
 [1.28404167e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 1.27309957e-34]
 [2.12940954e-35 5.00000000e-01 1.15233004e-34]
 [1.30238074e-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, -4.7538860530694734e-33, 2.2486517954694137e-32], [2.0640401867371576e-33, 6.685341433519992, 1.2271534983868088e-17], [7.872349854288551e-33, 1.2271534983868115e-17, 6.685341433519992]])
forces =  [[ 6.86693294e-33 -4.88301413e-66  2.30973111e-65]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.08618364e-66  1.26048622e-50  6.86693294e-33]
 [ 2.12010496e-66  6.86693294e-33  1.26048622e-50]
 [ 1.09870927e-31 -1.09870927e-31  1.09870927e-31]
 [-8.24031952e-32  5.49354635e-32 -1.64806390e-31]
 [-1.09870927e-31  1.09870927e-31  5.49354635e-32]
 [ 3.29612781e-31 -1.09870927e-31 -1.09870927e-31]
 [ 3.07638596e-30  1.75793483e-30 -3.98282110e-30]
 [-1.37338659e-30 -4.27123229e-30 -4.01028883e-30]
 [ 4.27123229e-30  5.27380449e-30  1.20858020e-30]
 [-3.29612781e-30 -5.96049779e-30 -4.39483708e-30]]
stress =  [-2.60520844e-13 -2.60520844e-13 -2.60520844e-13  1.92824440e-28
 -2.94172451e-33  1.76865527e-48]
energy per atom =  -6.652450456121815
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0