element(s):
['Si', 'Ti']
AFLOW prototype label:
A2B_tI6_139_e_a
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2131', '2.6693847', '0.67822114']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti']
representative atom coordinates =  [[0.         0.         0.67822114]
 [0.         0.         0.        ]]
spacegroup =  139
cell =  [[3.2131, 0, 0], [0, 3.2131, 0], [0, 0, 8.577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:59:11      -82.030911        13.869483
BFGS:    1 13:59:11      -84.404674        13.856149
BFGS:    2 13:59:11      -86.550541        13.793364
BFGS:    3 13:59:11      -88.482790        13.624915
BFGS:    4 13:59:12      -90.238157        13.305203
BFGS:    5 13:59:12      -91.852848        12.860547
BFGS:    6 13:59:12      -93.345165        12.269048
BFGS:    7 13:59:12      -94.716907        11.467312
BFGS:    8 13:59:12      -95.962356        10.449286
BFGS:    9 13:59:12      -97.066262         9.193138
BFGS:   10 13:59:12      -98.004550         7.613250
BFGS:   11 13:59:12      -98.751701         5.719100
BFGS:   12 13:59:12      -99.272830         3.407579
BFGS:   13 13:59:12      -99.538370         1.948623
BFGS:   14 13:59:12      -99.577245         1.789225
BFGS:   15 13:59:12      -99.591031         1.398214
BFGS:   16 13:59:13      -99.613275         0.099758
BFGS:   17 13:59:13      -99.613423         0.096560
BFGS:   18 13:59:13      -99.613557         0.000922
BFGS:   19 13:59:13      -99.613557         0.000064
BFGS:   20 13:59:13      -99.613557         0.000001
BFGS:   21 13:59:13      -99.613557         0.000000
BFGS:   22 13:59:13      -99.613557         0.000000
Minimization converged after 22 steps.
Maximum force component: 2.075855636609345e-11 eV/Angstrom
Maximum stress component: 1.6481072570659238e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti']
basis =  [[1.09983109e-34 1.29631061e-32 6.98791910e-01]
 [0.00000000e+00 1.29631061e-32 3.01208090e-01]
 [5.00000000e-01 5.00000000e-01 1.98791910e-01]
 [5.00000000e-01 5.00000000e-01 8.01208090e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[2.8525458906875234, 1.532156606204101e-35, -5.836666758823118e-32], [8.501136308725473e-36, 2.8525458906875234, -4.547412953301476e-17], [-8.129657327732763e-33, -1.3090706157382933e-16, 8.658089458459122]])
forces =  [[-2.81282742e-31 -3.13299012e-28  2.07585564e-11]
 [ 1.94915923e-44  3.13580295e-28 -2.07585564e-11]
 [-5.62565483e-31 -3.13299012e-28  2.07585564e-11]
 [ 1.94915923e-44  3.13861578e-28 -2.07585564e-11]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.01103459e-11 -1.01103459e-11 -1.64810726e-11 -8.53807288e-27
  5.98889911e-33  3.37133556e-48]
energy per atom =  -16.602259467809606
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0