element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.80509054 0.25       0.07436885]
 [0.18951676 0.25       0.70009446]
 [0.5207376  0.25       0.90843723]
 [0.46345886 0.25       0.56850299]]
spacegroup =  62
cell =  [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:44:48     -110.413579         2.436313
BFGS:    1 09:44:48     -110.494617         2.252817
BFGS:    2 09:44:48     -110.606404         0.572206
BFGS:    3 09:44:48     -110.623340         0.533687
BFGS:    4 09:44:48     -110.669306         0.388052
BFGS:    5 09:44:48     -110.690431         0.281622
BFGS:    6 09:44:48     -110.698363         0.221336
BFGS:    7 09:44:48     -110.700993         0.195610
BFGS:    8 09:44:48     -110.704003         0.161069
BFGS:    9 09:44:48     -110.708018         0.185774
BFGS:   10 09:44:48     -110.711584         0.147294
BFGS:   11 09:44:48     -110.712860         0.053505
BFGS:   12 09:44:48     -110.713019         0.013966
BFGS:   13 09:44:48     -110.713031         0.012504
BFGS:   14 09:44:48     -110.713038         0.011340
BFGS:   15 09:44:48     -110.713059         0.007398
BFGS:   16 09:44:48     -110.713081         0.006009
BFGS:   17 09:44:48     -110.713095         0.003796
BFGS:   18 09:44:48     -110.713098         0.001148
BFGS:   19 09:44:48     -110.713098         0.000177
BFGS:   20 09:44:48     -110.713098         0.000058
BFGS:   21 09:44:48     -110.713098         0.000028
BFGS:   22 09:44:48     -110.713098         0.000024
BFGS:   23 09:44:48     -110.713098         0.000023
BFGS:   24 09:44:48     -110.713098         0.000024
BFGS:   25 09:44:48     -110.713098         0.000020
BFGS:   26 09:44:48     -110.713098         0.000009
BFGS:   27 09:44:48     -110.713098         0.000003
BFGS:   28 09:44:48     -110.713098         0.000000
BFGS:   29 09:44:48     -110.713098         0.000000
BFGS:   30 09:44:48     -110.713098         0.000000
BFGS:   31 09:44:48     -110.713098         0.000000
Minimization converged after 31 steps.
Maximum force component: 2.756543021620317e-09 eV/Angstrom
Maximum stress component: 3.464599277788438e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.80459236 0.25       0.0630109 ]
 [0.69540764 0.75       0.5630109 ]
 [0.19540764 0.75       0.9369891 ]
 [0.30459236 0.25       0.4369891 ]
 [0.19131847 0.25       0.71145318]
 [0.30868153 0.75       0.21145318]
 [0.80868153 0.75       0.28854682]
 [0.69131847 0.25       0.78854682]
 [0.52122555 0.25       0.91286521]
 [0.97877445 0.75       0.41286521]
 [0.47877445 0.75       0.08713479]
 [0.02122555 0.25       0.58713479]
 [0.46498819 0.25       0.56634614]
 [0.03501181 0.75       0.06634614]
 [0.53501181 0.75       0.43365386]
 [0.96498819 0.25       0.93365386]]
cellpar =  Cell([[9.093890628825312, 1.0265096831484708e-35, 0.0], [6.166090203285927e-37, 2.55878947002268, 0.0], [0.0, 0.0, 4.170452490029879]])
forces =  [[-9.83970128e-11  6.30790305e-32 -2.75654302e-09]
 [ 9.83970128e-11 -1.26158061e-31 -2.75654302e-09]
 [ 9.83970128e-11 -3.15395153e-32  2.75654302e-09]
 [-9.83970128e-11 -1.11069608e-46  2.75654302e-09]
 [ 1.04054278e-09  6.30790305e-32 -2.58376677e-09]
 [-1.04054278e-09 -6.30790305e-32 -2.58376677e-09]
 [-1.04054278e-09 -1.17455474e-45  2.58376677e-09]
 [ 1.04054278e-09  1.26158061e-31  2.58376677e-09]
 [-2.40722033e-10  1.57697576e-31 -9.06100195e-11]
 [ 2.40722033e-10  1.26158061e-31 -9.06100195e-11]
 [ 2.40722033e-10 -1.41927819e-31  9.06100195e-11]
 [-2.40722033e-10 -1.26158061e-31  9.06100195e-11]
 [-2.07120769e-09  6.30790305e-32  1.22713339e-10]
 [ 2.07120769e-09 -3.15395153e-32  1.22713339e-10]
 [ 2.07120769e-09 -6.30790305e-32 -1.22713339e-10]
 [-2.07120769e-09 -8.27912276e-32 -1.22713339e-10]]
stress =  [ 2.34386312e-11 -3.46459928e-11  3.10865341e-11  0.00000000e+00
  0.00000000e+00  5.29707568e-34]
energy per atom =  -6.919568637450052
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0