element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:44:48      -14.579428        2.5022
BFGS:    1 14:44:48      -14.708672        1.1470
BFGS:    2 14:44:48      -14.747239        0.1492
BFGS:    3 14:44:48      -14.747961        0.0109
BFGS:    4 14:44:48      -14.747965        0.0001
BFGS:    5 14:44:48      -14.747965        0.0000
BFGS:    6 14:44:48      -14.747965        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.745521387689511e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.555161093283389, 1.878673727156348e-18, 1.885600118860829e-41], [-1.2775805466416945, 2.2128344175450345, -1.885600119959357e-41], [-1.2479677111825606e-38, 7.218978730601733e-39, 3.988499999999999]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.74552139e-14 -6.74552139e-14  1.09480520e-76  1.22090449e-52
 -2.11061624e-52  6.79650158e-30]
energy per atom =  -7.37398266892001
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:44:49      -14.567018        2.5987
BFGS:    1 14:44:49      -14.706111        1.1843
BFGS:    2 14:44:49      -14.747144        0.1586
BFGS:    3 14:44:49      -14.747961        0.0119
BFGS:    4 14:44:49      -14.747965        0.0001
BFGS:    5 14:44:49      -14.747965        0.0000
BFGS:    6 14:44:49      -14.747965        0.0000
Minimization converged after 6 steps.
Maximum force component: 1.1758055709359358e-30 eV/Angstrom
Maximum stress component: 1.2314002567401473e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 1.19577469e-43]]
cellpar =  Cell([[2.5551610932833744, 1.0415784342019454e-17, 0.0], [-1.2775805466416872, 2.212834417545021, 0.0], [0.0, 0.0, 3.3068999999999975]])
forces =  [[ 1.17580557e-30 -2.90936427e-31  2.19508152e-59]
 [-1.17580557e-30  2.90936427e-31 -2.19508152e-59]]
stress =  [-1.23140026e-13 -1.23140026e-13  6.74961695e-86 -7.08993902e-74
 -1.11637587e-74 -9.43071791e-30]
energy per atom =  -7.373982668920011
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1