element(s):
['C']
AFLOW prototype label:
A_hP12_194_bc2f
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4678', '13.950077', '0.86916696', '0.13083843']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.86916696]
 [0.33333333 0.66666667 0.13083843]]
spacegroup =  194
cell =  [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:30:29      -87.478999        2.4990
BFGS:    1 14:30:29      -87.648837        2.2593
BFGS:    2 14:30:29      -87.858378        1.9334
BFGS:    3 14:30:29      -88.035881        1.6185
BFGS:    4 14:30:29      -88.182437        1.3144
BFGS:    5 14:30:29      -88.299111        1.0208
BFGS:    6 14:30:29      -88.386933        0.7373
BFGS:    7 14:30:29      -88.446908        0.4638
BFGS:    8 14:30:29      -88.480013        0.1999
BFGS:    9 14:30:29      -88.487784        0.0062
BFGS:   10 14:30:29      -88.487792        0.0002
BFGS:   11 14:30:29      -88.487792        0.0002
BFGS:   12 14:30:29      -88.487792        0.0001
BFGS:   13 14:30:29      -88.487792        0.0000
BFGS:   14 14:30:29      -88.487792        0.0000
BFGS:   15 14:30:29      -88.487792        0.0000
BFGS:   16 14:30:29      -88.487792        0.0000
BFGS:   17 14:30:29      -88.487792        0.0000
Minimization converged after 17 steps.
Maximum force component: 5.533781890800944e-10 eV/Angstrom
Maximum stress component: 1.3144175318641085e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 2.50000000e-01]
 [5.75355021e-35 0.00000000e+00 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 8.69164265e-01]
 [6.66666667e-01 3.33333333e-01 3.69164265e-01]
 [6.66666667e-01 3.33333333e-01 1.30835735e-01]
 [3.33333333e-01 6.66666667e-01 6.30835735e-01]
 [3.33333333e-01 6.66666667e-01 1.30835735e-01]
 [6.66666667e-01 3.33333333e-01 6.30835735e-01]
 [6.66666667e-01 3.33333333e-01 8.69164265e-01]
 [3.33333333e-01 6.66666667e-01 3.69164265e-01]]
cellpar =  Cell([[2.5551610932750157, 1.112519128717014e-18, -4.2347420356975854e-38], [-1.2775805466375079, 2.212834417537783, -2.7928844890032573e-38], [-9.906082889985904e-37, -2.5584180000239032e-36, 34.42599998303594]])
forces =  [[ 2.51958337e-31 -1.45468213e-31 -9.47854208e-70]
 [-5.87902785e-31  2.18202320e-31  4.90159635e-69]
 [ 1.01295103e-48  1.45468213e-31 -3.22792384e-69]
 [ 6.29895842e-32  3.63670534e-32 -1.85092547e-69]
 [-1.17580557e-30 -1.45468213e-31 -5.53378189e-10]
 [ 2.09965281e-31 -3.63670534e-31 -5.53378189e-10]
 [ 3.35944449e-31  1.45468213e-31  5.53378189e-10]
 [ 1.88968752e-31 -3.27303480e-31  5.53378189e-10]
 [-1.17580557e-30  1.16374571e-30 -5.53378189e-10]
 [ 4.61923617e-31 -2.18202320e-31 -5.53378189e-10]
 [ 1.00783335e-30 -8.72809281e-31  5.53378189e-10]
 [-6.29895842e-31  5.09138747e-31  5.53378189e-10]]
stress =  [-1.31441753e-11 -1.31441753e-11  7.79700681e-22  6.90356936e-33
 -3.41608700e-49  2.05864784e-27]
energy per atom =  -7.373982668920014
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0