element(s):
['C']
AFLOW prototype label:
A_cP20_221_gj
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.215', '0.26228631', '0.15146094']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.26228631 0.26228631 0.26228631]
 [0.5        0.15146094 0.15146094]]
spacegroup =  221
cell =  [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:19:54     -141.690792        0.4751
BFGS:    1 14:19:54     -141.703502        0.4625
BFGS:    2 14:19:54     -141.735390        0.4059
BFGS:    3 14:19:54     -141.773795        0.3214
BFGS:    4 14:19:54     -141.805288        0.2770
BFGS:    5 14:19:54     -141.832090        0.2279
BFGS:    6 14:19:54     -141.844213        0.0813
BFGS:    7 14:19:54     -141.845248        0.0188
BFGS:    8 14:19:54     -141.845343        0.0013
BFGS:    9 14:19:54     -141.845344        0.0002
BFGS:   10 14:19:54     -141.845344        0.0000
BFGS:   11 14:19:54     -141.845344        0.0000
BFGS:   12 14:19:54     -141.845344        0.0000
BFGS:   13 14:19:54     -141.845344        0.0000
Minimization converged after 13 steps.
Maximum force component: 4.774618839187285e-09 eV/Angstrom
Maximum stress component: 1.868529820422181e-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', 'C', 'C', 'C', 'C']
basis =  [[0.26291497 0.26291497 0.26291497]
 [0.73708503 0.73708503 0.26291497]
 [0.73708503 0.26291497 0.73708503]
 [0.26291497 0.73708503 0.73708503]
 [0.26291497 0.26291497 0.73708503]
 [0.73708503 0.73708503 0.73708503]
 [0.26291497 0.73708503 0.26291497]
 [0.73708503 0.26291497 0.26291497]
 [0.5        0.15201159 0.15201159]
 [0.5        0.84798841 0.15201159]
 [0.5        0.15201159 0.84798841]
 [0.5        0.84798841 0.84798841]
 [0.15201159 0.5        0.15201159]
 [0.15201159 0.5        0.84798841]
 [0.84798841 0.5        0.15201159]
 [0.84798841 0.5        0.84798841]
 [0.15201159 0.15201159 0.5       ]
 [0.84798841 0.15201159 0.5       ]
 [0.15201159 0.84798841 0.5       ]
 [0.84798841 0.84798841 0.5       ]]
cellpar =  Cell([[5.270282125189908, 4.996364226208651e-32, -1.6848437647955863e-33], [3.779398738625358e-32, 5.270282125189908, 6.245172337251913e-20], [6.313188609472911e-33, 6.245172337250664e-20, 5.270282125189908]])
forces =  [[-4.77461884e-09 -4.77461884e-09 -4.77461884e-09]
 [ 4.77461884e-09  4.77461884e-09 -4.77461884e-09]
 [ 4.77461884e-09 -4.77461884e-09  4.77461884e-09]
 [-4.77461884e-09  4.77461884e-09  4.77461884e-09]
 [-4.77461884e-09 -4.77461884e-09  4.77461884e-09]
 [ 4.77461884e-09  4.77461884e-09  4.77461884e-09]
 [-4.77461884e-09  4.77461884e-09 -4.77461884e-09]
 [ 4.77461884e-09 -4.77461884e-09 -4.77461884e-09]
 [-1.73229980e-31 -2.48705249e-09 -2.48705249e-09]
 [-1.73229980e-31  2.48705249e-09 -2.48705249e-09]
 [-1.73229980e-31 -2.48705249e-09  2.48705249e-09]
 [ 8.66149902e-32  2.48705249e-09  2.48705249e-09]
 [-2.48705249e-09 -2.92111986e-29 -2.48705249e-09]
 [-2.48705249e-09  2.94710436e-29  2.48705249e-09]
 [ 2.48705249e-09 -2.96442735e-29 -2.48705249e-09]
 [ 2.48705249e-09  2.94710436e-29  2.48705249e-09]
 [-2.48705249e-09 -2.48705249e-09 -2.93844286e-29]
 [ 2.48705249e-09 -2.48705249e-09 -2.96442735e-29]
 [-2.48705249e-09  2.48705249e-09  2.92111986e-29]
 [ 2.48705249e-09  2.48705249e-09  2.96442735e-29]]
stress =  [ 1.86852982e-11  1.86852982e-11  1.86852982e-11  6.42354121e-28
 -1.03545092e-33 -2.40566202e-50]
energy per atom =  -7.0922671991337705
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0