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:
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 16:32:23     -115.267334        0.5124
BFGS:    1 16:32:23     -115.299523        0.5305
BFGS:    2 16:32:23     -115.313284        0.4978
BFGS:    3 16:32:23     -115.326009        0.4877
BFGS:    4 16:32:23     -115.362809        0.4323
BFGS:    5 16:32:23     -115.394086        0.3575
BFGS:    6 16:32:23     -115.419351        0.3053
BFGS:    7 16:32:23     -115.437026        0.2131
BFGS:    8 16:32:23     -115.445581        0.0871
BFGS:    9 16:32:23     -115.446280        0.0640
BFGS:   10 16:32:23     -115.446404        0.0633
BFGS:   11 16:32:23     -115.446915        0.0546
BFGS:   12 16:32:23     -115.447266        0.0654
BFGS:   13 16:32:23     -115.447618        0.0418
BFGS:   14 16:32:23     -115.447709        0.0186
BFGS:   15 16:32:23     -115.447725        0.0171
BFGS:   16 16:32:23     -115.447731        0.0160
BFGS:   17 16:32:23     -115.447748        0.0123
BFGS:   18 16:32:23     -115.447770        0.0124
BFGS:   19 16:32:23     -115.447792        0.0090
BFGS:   20 16:32:23     -115.447799        0.0029
BFGS:   21 16:32:23     -115.447800        0.0003
BFGS:   22 16:32:23     -115.447800        0.0000
BFGS:   23 16:32:23     -115.447800        0.0000
BFGS:   24 16:32:23     -115.447800        0.0000
BFGS:   25 16:32:23     -115.447800        0.0000
BFGS:   26 16:32:23     -115.447800        0.0000
Minimization converged after 26 steps.
Maximum force component: 1.2868001664223527e-09 eV/Angstrom
Maximum stress component: 2.7561264308620395e-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 =  [[1.85806107e-01 1.67566696e-01 5.53446618e-36]
 [8.14193893e-01 8.32433304e-01 4.63163285e-36]
 [8.14193893e-01 1.67566696e-01 0.00000000e+00]
 [1.85806107e-01 8.32433304e-01 0.00000000e+00]
 [6.85806107e-01 6.67566696e-01 5.31325740e-36]
 [3.14193893e-01 3.32433304e-01 6.95892943e-36]
 [3.14193893e-01 6.67566696e-01 0.00000000e+00]
 [6.85806107e-01 3.32433304e-01 0.00000000e+00]
 [1.87737980e-01 4.10297665e-01 5.00000000e-01]
 [8.12262020e-01 5.89702335e-01 5.00000000e-01]
 [8.12262020e-01 4.10297665e-01 5.00000000e-01]
 [1.87737980e-01 5.89702335e-01 5.00000000e-01]
 [6.87737980e-01 9.10297665e-01 5.00000000e-01]
 [3.12262020e-01 8.97023349e-02 5.00000000e-01]
 [3.12262020e-01 9.10297665e-01 5.00000000e-01]
 [6.87737980e-01 8.97023349e-02 5.00000000e-01]]
cellpar =  Cell([[4.168376940803866, 1.299397360034166e-37, 0.0], [4.53528985492295e-37, 8.806972626092527, 0.0], [0.0, 0.0, 2.552242534751643]])
forces =  [[ 8.20486901e-10  1.05771418e-09 -2.51670545e-31]
 [-8.20486901e-10 -1.05771418e-09  2.51670545e-31]
 [-8.20486901e-10  1.05771418e-09 -2.51670545e-31]
 [ 8.20486901e-10 -1.05771418e-09  2.51670545e-31]
 [ 8.20486901e-10  1.05771418e-09 -2.51670545e-31]
 [-8.20486901e-10 -1.05771418e-09  1.25835272e-31]
 [-8.20486901e-10  1.05771418e-09 -2.51670545e-31]
 [ 8.20486901e-10 -1.05771418e-09  2.51670545e-31]
 [ 1.28680017e-09 -1.12658319e-09  0.00000000e+00]
 [-1.28680017e-09  1.12658319e-09 -2.51670545e-31]
 [-1.28680017e-09 -1.12658319e-09  0.00000000e+00]
 [ 1.28680017e-09  1.12658319e-09  0.00000000e+00]
 [ 1.28680017e-09 -1.12658319e-09  0.00000000e+00]
 [-1.28680017e-09  1.12658319e-09 -2.51670545e-31]
 [-1.28680017e-09 -1.12658319e-09  1.25835272e-31]
 [ 1.28680017e-09  1.12658319e-09  0.00000000e+00]]
stress =  [-2.75612643e-10 -6.58029815e-11  1.03563058e-10  0.00000000e+00
  0.00000000e+00 -1.07442674e-32]
energy per atom =  -7.215487524266928
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0