element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.18519352 0.16660457 0.        ]
 [0.18446938 0.41082374 0.5       ]]
spacegroup =  65
cell =  [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:32:25     -113.447359        1.8048
BFGS:    1 16:32:25     -113.533703        1.0761
BFGS:    2 16:32:25     -113.600837        0.4806
BFGS:    3 16:32:25     -113.608326        0.4475
BFGS:    4 16:32:25     -113.628635        0.3370
BFGS:    5 16:32:25     -113.650615        0.3789
BFGS:    6 16:32:25     -113.668711        0.2931
BFGS:    7 16:32:25     -113.677052        0.0848
BFGS:    8 16:32:25     -113.677664        0.0519
BFGS:    9 16:32:25     -113.677787        0.0423
BFGS:   10 16:32:25     -113.677880        0.0409
BFGS:   11 16:32:25     -113.678125        0.0313
BFGS:   12 16:32:25     -113.678349        0.0273
BFGS:   13 16:32:25     -113.678468        0.0118
BFGS:   14 16:32:25     -113.678488        0.0046
BFGS:   15 16:32:25     -113.678489        0.0043
BFGS:   16 16:32:25     -113.678489        0.0041
BFGS:   17 16:32:25     -113.678491        0.0031
BFGS:   18 16:32:25     -113.678492        0.0018
BFGS:   19 16:32:25     -113.678493        0.0010
BFGS:   20 16:32:25     -113.678493        0.0002
BFGS:   21 16:32:25     -113.678493        0.0000
BFGS:   22 16:32:25     -113.678493        0.0000
BFGS:   23 16:32:25     -113.678493        0.0000
BFGS:   24 16:32:25     -113.678493        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.4533416692330552e-09 eV/Angstrom
Maximum stress component: 3.994088310085199e-10 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 =  [[1.84431541e-01 1.66809935e-01 0.00000000e+00]
 [8.15568459e-01 8.33190065e-01 2.85636751e-36]
 [8.15568459e-01 1.66809935e-01 0.00000000e+00]
 [1.84431541e-01 8.33190065e-01 2.13627121e-36]
 [6.84431541e-01 6.66809935e-01 0.00000000e+00]
 [3.15568459e-01 3.33190065e-01 3.06234215e-36]
 [3.15568459e-01 6.66809935e-01 0.00000000e+00]
 [6.84431541e-01 3.33190065e-01 5.51912391e-36]
 [1.89274172e-01 4.09406428e-01 5.00000000e-01]
 [8.10725828e-01 5.90593572e-01 5.00000000e-01]
 [8.10725828e-01 4.09406428e-01 5.00000000e-01]
 [1.89274172e-01 5.90593572e-01 5.00000000e-01]
 [6.89274172e-01 9.09406428e-01 5.00000000e-01]
 [3.10725828e-01 9.05935716e-02 5.00000000e-01]
 [3.10725828e-01 9.09406428e-01 5.00000000e-01]
 [6.89274172e-01 9.05935716e-02 5.00000000e-01]]
cellpar =  Cell([[4.207147802562047, 5.226950381154362e-37, 0.0], [-2.2637455934008636e-36, 8.806702910719197, 0.0], [0.0, 0.0, 2.541033913092929]])
forces =  [[-2.38870087e-10  1.45334167e-09  3.13206611e-32]
 [ 2.38870087e-10 -1.45334167e-09  0.00000000e+00]
 [ 2.38870087e-10  1.45334167e-09  0.00000000e+00]
 [-2.38870087e-10 -1.45334167e-09  0.00000000e+00]
 [-2.38870087e-10  1.45334167e-09  6.26413223e-32]
 [ 2.38870087e-10 -1.45334167e-09  0.00000000e+00]
 [ 2.38870087e-10  1.45334167e-09  7.83016528e-33]
 [-2.38870087e-10 -1.45334167e-09  0.00000000e+00]
 [ 4.97068046e-10  5.54785691e-10  3.13206611e-32]
 [-4.97068046e-10 -5.54785691e-10  0.00000000e+00]
 [-4.97068046e-10  5.54785691e-10 -7.83016528e-33]
 [ 4.97068046e-10 -5.54785691e-10  0.00000000e+00]
 [ 4.97068046e-10  5.54785691e-10 -1.56603306e-32]
 [-4.97068046e-10 -5.54785691e-10  0.00000000e+00]
 [-4.97068046e-10  5.54785691e-10  3.13206611e-32]
 [ 4.97068046e-10 -5.54785691e-10  0.00000000e+00]]
stress =  [-2.30484162e-10 -1.08635857e-10 -3.99408831e-10  0.00000000e+00
  0.00000000e+00  6.65348742e-34]
energy per atom =  -7.104905817864335
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0