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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 16:32:22     -132.444920        8.2569
BFGS:    1 16:32:22     -133.938994        8.2979
BFGS:    2 16:32:22     -135.188551        8.7175
BFGS:    3 16:32:22     -136.731681        3.3711
BFGS:    4 16:32:23     -137.143150        1.1893
BFGS:    5 16:32:23     -137.616825        2.7908
BFGS:    6 16:32:23     -137.375438        6.0791
BFGS:    7 16:32:23     -138.108477        2.1640
BFGS:    8 16:32:23     -138.135003        1.6432
BFGS:    9 16:32:23     -138.149774        1.8912
BFGS:   10 16:32:23     -138.167434        0.7949
BFGS:   11 16:32:23     -138.175243        0.4708
BFGS:   12 16:32:23     -138.181920        0.2980
BFGS:   13 16:32:23     -138.196126        0.3568
BFGS:   14 16:32:24     -138.200002        0.3251
BFGS:   15 16:32:24     -138.202488        0.2909
BFGS:   16 16:32:24     -138.205653        0.3124
BFGS:   17 16:32:24     -138.211482        0.3124
BFGS:   18 16:32:24     -138.216056        0.2033
BFGS:   19 16:32:24     -138.217693        0.0696
BFGS:   20 16:32:24     -138.217920        0.0135
BFGS:   21 16:32:24     -138.217930        0.0109
BFGS:   22 16:32:24     -138.217933        0.0115
BFGS:   23 16:32:24     -138.217947        0.0117
BFGS:   24 16:32:24     -138.217965        0.0097
BFGS:   25 16:32:25     -138.217984        0.0064
BFGS:   26 16:32:25     -138.217991        0.0024
BFGS:   27 16:32:25     -138.217991        0.0003
BFGS:   28 16:32:25     -138.217992        0.0000
BFGS:   29 16:32:25     -138.217992        0.0000
BFGS:   30 16:32:25     -138.217992        0.0000
BFGS:   31 16:32:25     -138.217992        0.0000
BFGS:   32 16:32:25     -138.217992        0.0000
Minimization converged after 32 steps.
Maximum force component: 5.563963624017467e-09 eV/Angstrom
Maximum stress component: 8.138983736231436e-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 =  [[1.83933017e-01 1.67311143e-01 5.42461145e-35]
 [8.16066983e-01 8.32688857e-01 2.26126544e-35]
 [8.16066983e-01 1.67311143e-01 5.36688344e-36]
 [1.83933017e-01 8.32688857e-01 0.00000000e+00]
 [6.83933017e-01 6.67311143e-01 2.33306243e-35]
 [3.16066983e-01 3.32688857e-01 2.12676482e-35]
 [3.16066983e-01 6.67311143e-01 0.00000000e+00]
 [6.83933017e-01 3.32688857e-01 0.00000000e+00]
 [1.86688820e-01 4.10933933e-01 5.00000000e-01]
 [8.13311180e-01 5.89066067e-01 5.00000000e-01]
 [8.13311180e-01 4.10933933e-01 5.00000000e-01]
 [1.86688820e-01 5.89066067e-01 5.00000000e-01]
 [6.86688820e-01 9.10933933e-01 5.00000000e-01]
 [3.13311180e-01 8.90660672e-02 5.00000000e-01]
 [3.13311180e-01 9.10933933e-01 5.00000000e-01]
 [6.86688820e-01 8.90660672e-02 5.00000000e-01]]
cellpar =  Cell([[4.270797954782777, -1.862460672032597e-37, 0.0], [-9.395352342189158e-36, 8.913180589948675, 0.0], [0.0, 0.0, 2.5863934098475307]])
forces =  [[-3.34338288e-09  5.56396362e-09  0.00000000e+00]
 [ 3.34338288e-09 -5.56396362e-09  0.00000000e+00]
 [ 3.34338288e-09  5.56396362e-09  0.00000000e+00]
 [-3.34338288e-09 -5.56396362e-09  0.00000000e+00]
 [-3.34338288e-09  5.56396362e-09  0.00000000e+00]
 [ 3.34338288e-09 -5.56396362e-09  6.37595202e-32]
 [ 3.34338288e-09  5.56396362e-09 -3.18797601e-32]
 [-3.34338288e-09 -5.56396362e-09  0.00000000e+00]
 [ 2.98960963e-09 -4.52352965e-09 -6.37595202e-32]
 [-2.98960963e-09  4.52352965e-09  6.37595202e-32]
 [-2.98960963e-09 -4.52352965e-09  6.37595202e-32]
 [ 2.98960963e-09  4.52352965e-09  6.37595202e-32]
 [ 2.98960963e-09 -4.52352965e-09 -1.27519040e-31]
 [-2.98960963e-09  4.52352965e-09  4.78196402e-32]
 [-2.98960963e-09 -4.52352965e-09 -3.18797601e-32]
 [ 2.98960963e-09  4.52352965e-09  1.27519040e-31]]
stress =  [-5.85372433e-10 -7.19040051e-10 -8.13898374e-10  0.00000000e+00
  0.00000000e+00 -1.03616449e-32]
energy per atom =  -8.535733022085369
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0