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 10:14:54     -184.156003        16.937051
BFGS:    1 10:14:55     -185.447262        15.584829
BFGS:    2 10:14:55     -186.407358        14.297416
BFGS:    3 10:14:55     -187.278243        13.084131
BFGS:    4 10:14:55     -188.086149        11.946041
BFGS:    5 10:14:55     -188.832811        10.877232
BFGS:    6 10:14:56     -189.519146         9.872558
BFGS:    7 10:14:56     -190.145427         8.942749
BFGS:    8 10:14:56     -190.711649         8.051052
BFGS:    9 10:14:57     -191.219381         7.209700
BFGS:   10 10:14:57     -191.669674         6.414392
BFGS:   11 10:14:57     -192.064449         5.661258
BFGS:   12 10:14:58     -192.406238         4.946752
BFGS:   13 10:14:58     -192.697833         4.267833
BFGS:   14 10:14:58     -192.942207         3.621343
BFGS:   15 10:14:58     -193.142764         3.009478
BFGS:   16 10:14:58     -193.302368         2.420324
BFGS:   17 10:14:58     -193.424134         1.856304
BFGS:   18 10:14:58     -193.511066         1.315134
BFGS:   19 10:14:58     -193.566076         0.794195
BFGS:   20 10:14:58     -193.592458         0.301323
BFGS:   21 10:14:58     -193.596223         0.120531
BFGS:   22 10:14:59     -193.596691         0.088040
BFGS:   23 10:14:59     -193.597118         0.016896
BFGS:   24 10:14:59     -193.597147         0.005249
BFGS:   25 10:14:59     -193.597150         0.001241
BFGS:   26 10:14:59     -193.597150         0.000290
BFGS:   27 10:14:59     -193.597150         0.000047
BFGS:   28 10:14:59     -193.597150         0.000007
BFGS:   29 10:14:59     -193.597150         0.000001
BFGS:   30 10:14:59     -193.597150         0.000000
Minimization converged after 30 steps.
Maximum force component: 4.648554441942211e-09 eV/Angstrom
Maximum stress component: 5.19610792844029e-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 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 4.04602047e-01 2.50000000e-01]
 [5.95397953e-01 5.95397953e-01 2.50000000e-01]
 [5.95397953e-01 4.32889315e-33 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 1.13813835e-37]
 [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 2.88583695e-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 2.40754231e-34 7.50000000e-01]
 [3.00135322e-17 2.42527197e-01 7.50000000e-01]
 [7.57472803e-01 7.57472803e-01 7.50000000e-01]]
cellpar =  Cell([[7.398149730112963, 2.5004039528486154e-17, 2.620788881313931e-37], [-3.6990748650564815, 6.406985607278816, 1.182660653435112e-36], [-1.4119324276143441e-36, -2.353248712984201e-36, 5.585019875922278]])
forces =  [[ 4.31466530e-09  1.45825734e-26 -2.75362740e-31]
 [-2.15733265e-09  3.73660976e-09  6.89737984e-46]
 [-2.15733265e-09 -3.73660976e-09  3.67150320e-31]
 [-4.31466530e-09 -1.45821522e-26  1.83575160e-31]
 [ 2.15733265e-09 -3.73660976e-09  5.46422937e-31]
 [ 2.15733265e-09  3.73660976e-09 -1.83575160e-31]
 [-4.86342591e-31 -1.64372577e-48 -1.72286491e-68]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.29513887e-31  4.21185039e-31  7.34300639e-31]
 [-9.72685182e-31  8.42370078e-31  1.38263810e-67]
 [-4.64855444e-09 -1.57080934e-26 -9.17875799e-32]
 [ 2.32427722e-09 -4.02576624e-09 -7.43113161e-46]
 [ 2.32427722e-09  4.02576624e-09  9.07787847e-46]
 [ 4.64855444e-09  1.57079881e-26  4.58937899e-32]
 [-2.32427722e-09  4.02576624e-09  7.43113161e-46]
 [-2.32427722e-09 -4.02576624e-09 -9.07787847e-46]]
stress =  [-5.19610793e-10 -5.19610793e-10 -7.38303894e-11  5.16693796e-34
 -6.96064372e-34  3.14616441e-25]
energy per atom =  -12.099821850511292
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0