element(s):
['Si', 'Ti']
AFLOW prototype label:
AB_oI8_71_e_g
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4016', '1.4922616', '0.54328347', '0.22281201', '0.29585458']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti']
representative atom coordinates =  [[0.22281201 0.         0.        ]
 [0.         0.29585458 0.        ]]
spacegroup =  71
cell =  [[5.4016, 0, 0], [0, 8.0606, 0], [0, 0, 2.9346]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:00:36      -98.402941         6.851447
BFGS:    1 11:00:36      -99.311411         6.129760
BFGS:    2 11:00:36      -99.935641         4.953873
BFGS:    3 11:00:36     -100.360164         3.475318
BFGS:    4 11:00:36     -100.579659         2.009010
BFGS:    5 11:00:36     -100.667126         0.877058
BFGS:    6 11:00:36     -100.704544         0.803321
BFGS:    7 11:00:37     -100.751388         0.848297
BFGS:    8 11:00:37     -100.788464         0.678065
BFGS:    9 11:00:37     -100.800084         0.309996
BFGS:   10 11:00:37     -100.801526         0.111468
BFGS:   11 11:00:37     -100.801863         0.080518
BFGS:   12 11:00:37     -100.802024         0.048392
BFGS:   13 11:00:37     -100.802092         0.015487
BFGS:   14 11:00:37     -100.802104         0.004472
BFGS:   15 11:00:37     -100.802105         0.000930
BFGS:   16 11:00:37     -100.802105         0.000156
BFGS:   17 11:00:37     -100.802105         0.000027
BFGS:   18 11:00:37     -100.802105         0.000002
BFGS:   19 11:00:37     -100.802105         0.000000
BFGS:   20 11:00:37     -100.802105         0.000000
BFGS:   21 11:00:37     -100.802105         0.000000
BFGS:   22 11:00:37     -100.802105         0.000000
Minimization converged after 22 steps.
Maximum force component: 3.694514250952852e-09 eV/Angstrom
Maximum stress component: 1.004191695490222e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[2.12716131e-01 0.00000000e+00 0.00000000e+00]
 [7.87283869e-01 8.50337830e-34 1.00000000e+00]
 [7.12716131e-01 5.00000000e-01 5.00000000e-01]
 [2.87283869e-01 5.00000000e-01 5.00000000e-01]
 [1.00000000e+00 2.99673574e-01 1.00000000e+00]
 [1.00000000e+00 7.00326426e-01 1.00000000e+00]
 [5.00000000e-01 7.99673574e-01 5.00000000e-01]
 [5.00000000e-01 2.00326426e-01 5.00000000e-01]]
cellpar =  Cell([[5.1247881589535655, -2.6846896073161013e-17, 1.5713457243176347e-15], [-8.835006937765997e-16, 8.037336079156551, -2.1904121992664681e-16], [-1.9752212048482844e-31, 1.998594675647572e-18, 2.966759869930142]])
forces =  [[-3.69451425e-09  1.93542127e-26 -1.13279925e-24]
 [ 3.69451425e-09 -1.93542127e-26  1.13279983e-24]
 [-3.69451425e-09  1.93542127e-26 -1.13279866e-24]
 [ 3.69451425e-09 -1.93542127e-26  1.13279983e-24]
 [ 1.64072348e-25 -1.49259035e-09  4.06775089e-26]
 [-1.64072348e-25  1.49259035e-09 -4.06775089e-26]
 [ 1.64072348e-25 -1.49259035e-09  4.06775089e-26]
 [-1.64072348e-25  1.49259035e-09 -4.06778015e-26]]
stress =  [ 1.00419170e-10  5.37308186e-12 -6.55820542e-11 -1.21987884e-26
 -2.59425178e-32  9.58578460e-27]
energy per atom =  -12.600263140111618
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0