element(s):
['Si', 'Ti']
AFLOW prototype label:
A3B5_hP16_193_g_dg
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.5533', '0.69480889', '0.6093398', '0.24980657']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti', 'Ti']
representative atom coordinates =  [[0.3906602  0.         0.25      ]
 [0.33333333 0.66666667 0.        ]
 [0.75019343 0.         0.25      ]]
spacegroup =  193
cell =  [[7.5533, 0, 0], [-3.77665, 6.541349682405, 0], [0, 0, 5.2481]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 01:28:27     -184.156003       16.9371
BFGS:    1 01:28:27     -185.447262       15.5848
BFGS:    2 01:28:27     -186.407358       14.2974
BFGS:    3 01:28:27     -187.278243       13.0841
BFGS:    4 01:28:27     -188.086149       11.9460
BFGS:    5 01:28:27     -188.832811       10.8772
BFGS:    6 01:28:27     -189.519146        9.8726
BFGS:    7 01:28:27     -190.145427        8.9427
BFGS:    8 01:28:27     -190.711649        8.0511
BFGS:    9 01:28:27     -191.219381        7.2097
BFGS:   10 01:28:27     -191.669674        6.4144
BFGS:   11 01:28:27     -192.064449        5.6613
BFGS:   12 01:28:27     -192.406238        4.9468
BFGS:   13 01:28:27     -192.697833        4.2678
BFGS:   14 01:28:27     -192.942207        3.6213
BFGS:   15 01:28:27     -193.142764        3.0095
BFGS:   16 01:28:27     -193.302368        2.4203
BFGS:   17 01:28:27     -193.424134        1.8563
BFGS:   18 01:28:27     -193.511066        1.3151
BFGS:   19 01:28:27     -193.566076        0.7942
BFGS:   20 01:28:27     -193.592458        0.3013
BFGS:   21 01:28:27     -193.596223        0.1205
BFGS:   22 01:28:27     -193.596691        0.0880
BFGS:   23 01:28:27     -193.597118        0.0169
BFGS:   24 01:28:28     -193.597147        0.0052
BFGS:   25 01:28:28     -193.597150        0.0012
BFGS:   26 01:28:28     -193.597150        0.0003
BFGS:   27 01:28:28     -193.597150        0.0000
BFGS:   28 01:28:28     -193.597150        0.0000
BFGS:   29 01:28:28     -193.597150        0.0000
BFGS:   30 01:28:28     -193.597150        0.0000
Minimization converged after 30 steps.
Maximum force component: 4.648483499765904e-09 eV/Angstrom
Maximum stress component: 5.196070435788314e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[4.04602047e-01 6.49278262e-33 2.50000000e-01]
 [1.00000000e+00 4.04602047e-01 2.50000000e-01]
 [5.95397953e-01 5.95397953e-01 2.50000000e-01]
 [5.95397953e-01 0.00000000e+00 7.50000000e-01]
 [1.00000000e+00 5.95397953e-01 7.50000000e-01]
 [4.04602047e-01 4.04602047e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 0.00000000e+00]
 [6.66666667e-01 3.33333333e-01 5.00000000e-01]
 [6.66666667e-01 3.33333333e-01 0.00000000e+00]
 [3.33333333e-01 6.66666667e-01 5.00000000e-01]
 [7.57472803e-01 6.25230386e-33 2.50000000e-01]
 [1.00000000e+00 7.57472803e-01 2.50000000e-01]
 [2.42527197e-01 2.42527197e-01 2.50000000e-01]
 [2.42527197e-01 0.00000000e+00 7.50000000e-01]
 [3.00135322e-17 2.42527197e-01 7.50000000e-01]
 [7.57472803e-01 7.57472803e-01 7.50000000e-01]]
cellpar =  Cell([[7.398149730112966, 2.3424628613025837e-17, -5.779396259810474e-37], [-3.699074865056483, 6.406985607278817, 3.0948220514690023e-37], [2.917257603557941e-36, 3.688119939628301e-36, 5.585019875922278]])
forces =  [[ 4.31458214e-09  1.36594992e-26  2.75362740e-31]
 [-2.15729107e-09  3.73653774e-09  1.80489236e-46]
 [-2.15729107e-09 -3.73653774e-09  3.67150320e-31]
 [-4.31458214e-09 -1.36632899e-26 -1.83575160e-31]
 [ 2.15729107e-09 -3.73653774e-09  5.04831689e-31]
 [ 2.15729107e-09  3.73653774e-09 -1.10145096e-30]
 [-1.94537036e-30  1.68474016e-30 -7.34300639e-31]
 [-3.03964119e-30  1.89533267e-30  2.43523230e-67]
 [-2.27973090e-31  3.94860974e-31  1.90733135e-68]
 [ 3.89074073e-30 -3.36948031e-30 -3.14730267e-67]
 [-4.64848350e-09 -1.47141980e-26  3.63137124e-46]
 [ 2.32424175e-09 -4.02570480e-09 -1.94457125e-46]
 [ 2.32424175e-09  4.02570480e-09 -5.50725479e-31]
 [ 4.64848350e-09  1.47192522e-26 -3.63137124e-46]
 [-2.32424175e-09  4.02570480e-09  1.94457125e-46]
 [-2.32424175e-09 -4.02570480e-09  1.83575160e-31]]
stress =  [-5.19607044e-10 -5.19607044e-10 -7.38295707e-11  7.34853399e-33
  2.43880886e-46  2.48443602e-25]
energy per atom =  -12.099821850511285
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0