element(s):
['C']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5124', '1.6642254', '0.062750617']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.06275062]]
spacegroup =  194
cell =  [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:26:23      -29.468972        0.6973
BFGS:    1 15:26:23      -29.475984        0.5744
BFGS:    2 15:26:23      -29.492672        0.0698
BFGS:    3 15:26:23      -29.492761        0.0022
BFGS:    4 15:26:23      -29.492761        0.0018
BFGS:    5 15:26:23      -29.492761        0.0008
BFGS:    6 15:26:23      -29.492761        0.0005
BFGS:    7 15:26:23      -29.492761        0.0001
BFGS:    8 15:26:23      -29.492761        0.0000
BFGS:    9 15:26:23      -29.492761        0.0000
BFGS:   10 15:26:23      -29.492761        0.0000
BFGS:   11 15:26:23      -29.492761        0.0000
Minimization converged after 11 steps.
Maximum force component: 4.727138917118901e-10 eV/Angstrom
Maximum stress component: 6.515403768401323e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[0.33333333 0.66666667 0.0625    ]
 [0.66666666 0.33333334 0.5625    ]
 [0.66666666 0.33333334 0.9375    ]
 [0.33333333 0.66666667 0.4375    ]]
cellpar =  Cell([[2.521344685483946, 2.2752542392867637e-18, 1.2260427820126062e-37], [-1.260672342741973, 2.1835485493259843, 6.549571582578593e-38], [2.3921413961380606e-36, 4.645542378063691e-37, 4.117338630100136]])
forces =  [[ 9.11620532e-31 -1.00480105e-30 -4.72713892e-10]
 [-4.04013645e-31 -4.48571897e-31 -4.72713892e-10]
 [-9.11620532e-31  1.00480105e-30  4.72713892e-10]
 [ 4.04013645e-31  4.48571897e-31  4.72713892e-10]]
stress =  [ 3.16593207e-11  3.16593207e-11  6.51540377e-11 -7.33828549e-46
 -3.16621487e-33 -1.40428558e-27]
energy per atom =  -7.37319033118801
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0