element(s):
['C']
AFLOW prototype label:
A_cI8_214_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1243']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  214
cell =  [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:26:07      -58.920018         0.520591
BFGS:    1 17:26:08      -58.931149         0.477246
BFGS:    2 17:26:08      -58.981360         0.194828
BFGS:    3 17:26:08      -58.991839         0.008889
BFGS:    4 17:26:08      -58.991861         0.000177
BFGS:    5 17:26:08      -58.991861         0.000000
BFGS:    6 17:26:08      -58.991861         0.000000
Minimization converged after 6 steps.
Maximum force component: 7.371745147448427e-31 eV/Angstrom
Maximum stress component: 3.461783562972979e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.875 0.375 0.125]
 [0.625 0.625 0.625]
 [0.375 0.125 0.875]
 [0.125 0.875 0.375]]
cellpar =  Cell([[4.172560592770621, -2.7693496322039168e-34, 4.769847113674633e-35], [-2.871863805148377e-33, 4.172560592770621, -3.603488804491888e-18], [1.9840678257050793e-35, -3.603488804491892e-18, 4.172560592770621]])
forces =  [[ 7.02887328e-31  6.85743735e-32  2.05723120e-31]
 [ 5.65738581e-31  1.37148747e-31  2.05723120e-31]
 [-1.46256281e-31  1.88579527e-31  1.54292340e-31]
 [ 1.37148747e-31  1.37148747e-31  1.02861560e-31]
 [ 7.37174515e-31 -4.80020614e-31  2.65725697e-31]
 [ 6.17169361e-31  6.85743735e-32  1.37148747e-31]
 [-4.11446241e-31  2.74297494e-31 -2.05723120e-31]
 [ 2.74297494e-31 -1.71435934e-31 -3.94302647e-31]]
stress =  [-3.46178356e-13 -3.46178356e-13 -3.46178356e-13 -2.60262644e-30
 -9.42019671e-65 -4.58210583e-62]
energy per atom =  -7.373982668920005
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0