element(s):
['C']
AFLOW prototype label:
A_hP4_194_bc
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4677', '3.3769097']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:23:32      -29.158856        2.5022
BFGS:    1 15:23:32      -29.312312        1.7994
BFGS:    2 15:23:32      -29.446508        0.9002
BFGS:    3 15:23:32      -29.495380        0.0917
BFGS:    4 15:23:32      -29.495929        0.0054
BFGS:    5 15:23:32      -29.495931        0.0000
BFGS:    6 15:23:32      -29.495931        0.0000
BFGS:    7 15:23:32      -29.495931        0.0000
Minimization converged after 7 steps.
Maximum force component: 1.0078333465165331e-30 eV/Angstrom
Maximum stress component: 5.165441930091964e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[1.01249247e-35 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 5.51256588e-36 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.5551610932834166, -1.413391601483604e-18, -1.6910571457202908e-44], [-1.2775805466417083, 2.212834417545059, 1.069316462528163e-37], [9.776845871455275e-38, -2.9030343502706375e-35, 8.333199999999998]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-8.39861122e-31  2.90936427e-31  1.40590370e-68]
 [ 1.00783335e-30 -5.81872854e-31 -2.81180695e-68]
 [-1.00783335e-30  5.81872854e-31  2.81180695e-68]]
stress =  [-5.16544193e-15 -5.16544193e-15 -3.41949503e-51 -1.78249561e-33
 -3.08737296e-33  1.86892462e-30]
energy per atom =  -7.37398266892001
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0