element(s):
['C', 'Si', 'Ti']
AFLOW prototype label:
ABC2_hP8_194_a_c_f
Parameter names:
['a', 'c/a', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1084', '4.1574122', '0.59290308']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.59290308]]
spacegroup =  194
cell =  [[3.1084, 0, 0], [-1.5542, 2.6919533651235, 0], [0, 0, 12.9229]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:08:05      -91.711450       38.7355
BFGS:    1 11:08:05      -98.709788       24.5080
BFGS:    2 11:08:05     -102.700607       13.7799
BFGS:    3 11:08:05     -104.752897        4.6590
BFGS:    4 11:08:05     -105.154875        2.8458
BFGS:    5 11:08:05     -105.299486        1.7654
BFGS:    6 11:08:05     -105.370218        0.9251
BFGS:    7 11:08:05     -105.419750        1.0737
BFGS:    8 11:08:05     -105.466124        1.1723
BFGS:    9 11:08:05     -105.513303        1.0889
BFGS:   10 11:08:06     -105.554770        0.7851
BFGS:   11 11:08:06     -105.577609        0.3748
BFGS:   12 11:08:06     -105.581257        0.1604
BFGS:   13 11:08:06     -105.582022        0.0175
BFGS:   14 11:08:06     -105.582027        0.0053
BFGS:   15 11:08:06     -105.582027        0.0000
BFGS:   16 11:08:06     -105.582027        0.0000
BFGS:   17 11:08:06     -105.582027        0.0000
Minimization converged after 17 steps.
Maximum force component: 8.586470519367735e-10 eV/Angstrom
Maximum stress component: 1.2844214472937537e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.88500636e-50 1.93582614e-49 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 6.07191550e-01]
 [6.66666667e-01 3.33333333e-01 1.07191550e-01]
 [6.66666667e-01 3.33333333e-01 3.92808450e-01]
 [3.33333333e-01 6.66666667e-01 8.92808450e-01]]
cellpar =  Cell([[3.0610115928547073, 1.4581675021999757e-18, -1.458454480534211e-34], [-1.5305057964273536, 2.650913800690845, -2.913672078758757e-34], [-6.8035743621367245e-34, -1.9495536327444295e-33, 13.658549787594584]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.20735619e-30  6.97067420e-31  8.97891329e-31]
 [ 1.20735619e-30 -6.97067420e-31 -1.79578266e-30]
 [-6.53984602e-31  4.35667138e-31 -8.58647052e-10]
 [ 9.30670395e-31  4.35667138e-32 -8.58647052e-10]
 [ 7.86039185e-31 -2.72291961e-31  8.58647052e-10]
 [-1.07530160e-30  4.68342173e-31  8.58647052e-10]]
stress =  [-9.15912427e-13 -9.15912427e-13 -1.28442145e-11 -9.07797528e-33
 -3.14470288e-33  2.23110524e-29]
energy per atom =  -13.197753410824086
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0