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 18:21:56      -58.920018        0.5206
BFGS:    1 18:21:56      -58.931149        0.4772
BFGS:    2 18:21:56      -58.981360        0.1948
BFGS:    3 18:21:56      -58.991839        0.0089
BFGS:    4 18:21:56      -58.991861        0.0002
BFGS:    5 18:21:56      -58.991861        0.0000
BFGS:    6 18:21:56      -58.991861        0.0000
Minimization converged after 6 steps.
Maximum force component: 8.914668550402749e-31 eV/Angstrom
Maximum stress component: 3.462528469635457e-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, -1.9698330425777108e-33, 2.1309981981091178e-33], [1.9694766155578055e-33, 4.172560592770621, -1.9201521387487673e-20], [7.196093966680517e-33, -1.920152138748743e-20, 4.172560592770621]])
forces =  [[-2.40010307e-31 -1.71435934e-31 -1.71435934e-31]
 [ 1.20005154e-31  5.48594988e-31 -2.52455492e-51]
 [ 2.95662354e-64 -7.88923414e-52  1.71435934e-31]
 [ 2.74297494e-31  2.74297494e-31  5.31451394e-31]
 [-6.85743735e-32 -5.82882174e-31 -2.57153900e-32]
 [-2.40010307e-31 -1.37148747e-31 -1.71435934e-31]
 [-8.91466855e-31 -1.57784683e-52  3.42871867e-32]
 [ 2.65725697e-31  5.82882174e-31 -3.08584681e-31]]
stress =  [-3.46252847e-13 -3.46252847e-13 -3.46252847e-13  7.68824151e-29
 -4.71980326e-34 -5.24036405e-50]
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