element(s):
['Si', 'Ti']
AFLOW prototype label:
AB_oP8_62_c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.622', '0.55564784', '0.76753247', '0.045131924', '0.35659117', '0.17451969', '0.87348559']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti']
representative atom coordinates =  [[0.04513192 0.25       0.35659117]
 [0.17451969 0.25       0.87348559]]
spacegroup =  62
cell =  [[6.622, 0, 0], [0, 3.6795, 0], [0, 0, 5.0826]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:48:03     -107.241631        11.419525
BFGS:    1 14:48:03     -109.567194         8.140614
BFGS:    2 14:48:03     -111.459686         5.050495
BFGS:    3 14:48:03     -112.544352         3.285733
BFGS:    4 14:48:03     -112.936978         1.629495
BFGS:    5 14:48:03     -113.018668         0.789283
BFGS:    6 14:48:03     -113.036754         0.612012
BFGS:    7 14:48:03     -113.054025         0.646521
BFGS:    8 14:48:04     -113.086187         0.628954
BFGS:    9 14:48:04     -113.112707         0.471131
BFGS:   10 14:48:04     -113.124531         0.226349
BFGS:   11 14:48:04     -113.126142         0.211866
BFGS:   12 14:48:04     -113.128094         0.093316
BFGS:   13 14:48:04     -113.128418         0.039298
BFGS:   14 14:48:04     -113.128502         0.010734
BFGS:   15 14:48:04     -113.128506         0.001371
BFGS:   16 14:48:04     -113.128506         0.000108
BFGS:   17 14:48:04     -113.128506         0.000021
BFGS:   18 14:48:04     -113.128506         0.000004
BFGS:   19 14:48:04     -113.128506         0.000001
BFGS:   20 14:48:04     -113.128506         0.000000
BFGS:   21 14:48:04     -113.128506         0.000000
BFGS:   22 14:48:04     -113.128506         0.000000
Minimization converged after 22 steps.
Maximum force component: 5.760501087313623e-09 eV/Angstrom
Maximum stress component: 1.793860388838407e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.03579355 0.25       0.38161632]
 [0.46420645 0.75       0.88161632]
 [0.96420645 0.75       0.61838368]
 [0.53579355 0.25       0.11838368]
 [0.17477524 0.25       0.88708779]
 [0.32522476 0.75       0.38708779]
 [0.82522476 0.75       0.11291221]
 [0.67477524 0.25       0.61291221]]
cellpar =  Cell([[6.667315536206058, 5.5205956405441285e-37, 0.0], [1.6650416017865933e-35, 3.515472739331072, 0.0], [0.0, 0.0, 4.9487988805522445]])
forces =  [[ 5.76050109e-09 -2.77321901e-30 -4.14542388e-09]
 [-5.76050109e-09 -4.76974534e-46 -4.14542388e-09]
 [-5.76050109e-09  2.77321901e-30  4.14542388e-09]
 [ 5.76050109e-09 -2.77321901e-30  4.14542388e-09]
 [-7.47803810e-11 -1.38660950e-30  4.83429669e-09]
 [ 7.47803810e-11  6.19188102e-48  4.83429669e-09]
 [ 7.47803810e-11  1.38660950e-30 -4.83429669e-09]
 [-7.47803810e-11 -6.19188102e-48 -4.83429669e-09]]
stress =  [ 1.40462279e-11 -1.79386039e-10 -5.18693107e-11  0.00000000e+00
  0.00000000e+00 -8.41406182e-33]
energy per atom =  -14.141063299755453
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0