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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 15:42:36     -112.328138         2.062351
BFGS:    1 15:42:36     -112.473091         0.937159
BFGS:    2 15:42:36     -112.530760         0.394172
BFGS:    3 15:42:36     -112.535123         0.386619
BFGS:    4 15:42:37     -112.544807         0.339045
BFGS:    5 15:42:37     -112.556326         0.286348
BFGS:    6 15:42:37     -112.568040         0.251059
BFGS:    7 15:42:37     -112.573953         0.095573
BFGS:    8 15:42:37     -112.574635         0.040134
BFGS:    9 15:42:37     -112.574705         0.034015
BFGS:   10 15:42:37     -112.574731         0.030529
BFGS:   11 15:42:37     -112.574820         0.017813
BFGS:   12 15:42:37     -112.574900         0.013884
BFGS:   13 15:42:37     -112.574947         0.006529
BFGS:   14 15:42:37     -112.574956         0.002836
BFGS:   15 15:42:37     -112.574957         0.002582
BFGS:   16 15:42:37     -112.574957         0.002451
BFGS:   17 15:42:37     -112.574957         0.001874
BFGS:   18 15:42:37     -112.574958         0.000996
BFGS:   19 15:42:37     -112.574958         0.000617
BFGS:   20 15:42:38     -112.574958         0.000179
BFGS:   21 15:42:38     -112.574958         0.000019
BFGS:   22 15:42:38     -112.574958         0.000002
BFGS:   23 15:42:38     -112.574958         0.000000
BFGS:   24 15:42:38     -112.574958         0.000000
Minimization converged after 24 steps.
Maximum force component: 6.503361228512207e-10 eV/Angstrom
Maximum stress component: 2.1944628004755836e-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 =  [[1.83746684e-01 1.66875832e-01 3.58929862e-36]
 [8.16253316e-01 8.33124168e-01 0.00000000e+00]
 [8.16253316e-01 1.66875832e-01 9.05077854e-36]
 [1.83746684e-01 8.33124168e-01 0.00000000e+00]
 [6.83746684e-01 6.66875832e-01 1.07339335e-36]
 [3.16253316e-01 3.33124168e-01 0.00000000e+00]
 [3.16253316e-01 6.66875832e-01 6.27567047e-36]
 [6.83746684e-01 3.33124168e-01 0.00000000e+00]
 [1.90154002e-01 4.09406438e-01 5.00000000e-01]
 [8.09845998e-01 5.90593562e-01 5.00000000e-01]
 [8.09845998e-01 4.09406438e-01 5.00000000e-01]
 [1.90154002e-01 5.90593562e-01 5.00000000e-01]
 [6.90154002e-01 9.09406438e-01 5.00000000e-01]
 [3.09845998e-01 9.05935618e-02 5.00000000e-01]
 [3.09845998e-01 9.09406438e-01 5.00000000e-01]
 [6.90154002e-01 9.05935618e-02 5.00000000e-01]]
cellpar =  Cell([[4.21072073214655, -1.7342097999558066e-38, 0.0], [-3.3949489598773914e-36, 8.817298372572315, 0.0], [0.0, 0.0, 2.5210946553231888]])
forces =  [[-6.37917889e-11  6.50336123e-10 -1.24299563e-31]
 [ 6.37917889e-11 -6.50336123e-10  0.00000000e+00]
 [ 6.37917889e-11  6.50336123e-10  0.00000000e+00]
 [-6.37917889e-11 -6.50336123e-10  6.21497816e-32]
 [-6.37917889e-11  6.50336123e-10 -1.24299563e-31]
 [ 6.37917889e-11 -6.50336123e-10  0.00000000e+00]
 [ 6.37917889e-11  6.50336123e-10  0.00000000e+00]
 [-6.37917889e-11 -6.50336123e-10  2.48599126e-31]
 [ 1.58575846e-10 -9.54813694e-11  0.00000000e+00]
 [-1.58575846e-10  9.54813694e-11  0.00000000e+00]
 [-1.58575846e-10 -9.54813694e-11  0.00000000e+00]
 [ 1.58575846e-10  9.54813694e-11  0.00000000e+00]
 [ 1.58575846e-10 -9.54813694e-11  0.00000000e+00]
 [-1.58575846e-10  9.54813694e-11 -6.21497816e-32]
 [-1.58575846e-10 -9.54813694e-11  0.00000000e+00]
 [ 1.58575846e-10  9.54813694e-11  0.00000000e+00]]
stress =  [ 8.20958447e-12 -4.60825622e-11 -2.19446280e-10  0.00000000e+00
  0.00000000e+00  2.65594129e-33]
energy per atom =  -7.035934895145007
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0