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:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 17:35:00     -160.078872         3.695103
BFGS:    1 17:35:00     -160.751731         5.190205
BFGS:    2 17:35:01     -161.282595         5.932514
BFGS:    3 17:35:01     -162.189605         3.189263
BFGS:    4 17:35:02     -162.968730         2.929297
BFGS:    5 17:35:02     -163.633510         2.602726
BFGS:    6 17:35:02     -164.197319         2.312521
BFGS:    7 17:35:02     -164.689069         2.227199
BFGS:    8 17:35:03     -165.065670         1.384132
BFGS:    9 17:35:03     -165.260784         0.783480
BFGS:   10 17:35:04     -165.456065         0.892843
BFGS:   11 17:35:04     -165.613577         0.723202
BFGS:   12 17:35:04     -165.702669         0.558700
BFGS:   13 17:35:05     -165.732122         0.415923
BFGS:   14 17:35:05     -165.738303         0.068553
BFGS:   15 17:35:06     -165.738950         0.051694
BFGS:   16 17:35:06     -165.739250         0.045876
BFGS:   17 17:35:07     -165.739519         0.030495
BFGS:   18 17:35:07     -165.739552         0.008244
BFGS:   19 17:35:08     -165.739554         0.000501
BFGS:   20 17:35:08     -165.739554         0.000025
BFGS:   21 17:35:09     -165.739554         0.000002
BFGS:   22 17:35:09     -165.739554         0.000000
BFGS:   23 17:35:09     -165.739554         0.000000
Minimization converged after 23 steps.
Maximum force component: 7.003217927751392e-10 eV/Angstrom
Maximum stress component: 7.274863844740615e-12 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 =  [[0.26520947 0.26520947 0.26520947]
 [0.73479053 0.73479053 0.26520947]
 [0.73479053 0.26520947 0.73479053]
 [0.26520947 0.73479053 0.73479053]
 [0.26520947 0.26520947 0.73479053]
 [0.73479053 0.73479053 0.73479053]
 [0.26520947 0.73479053 0.26520947]
 [0.73479053 0.26520947 0.26520947]
 [0.5        0.15886284 0.15886284]
 [0.5        0.84113716 0.15886284]
 [0.5        0.15886284 0.84113716]
 [0.5        0.84113716 0.84113716]
 [0.15886284 0.5        0.15886284]
 [0.15886284 0.5        0.84113716]
 [0.84113716 0.5        0.15886284]
 [0.84113716 0.5        0.84113716]
 [0.15886284 0.15886284 0.5       ]
 [0.84113716 0.15886284 0.5       ]
 [0.15886284 0.84113716 0.5       ]
 [0.84113716 0.84113716 0.5       ]]
cellpar =  Cell([[5.380311322030866, 6.800294092897302e-33, 1.1458419491446541e-32], [4.9597489308809605e-33, 5.380311322030866, 2.7536113637389133e-18], [-1.1428831178913675e-32, 2.753611363738936e-18, 5.380311322030866]])
forces =  [[ 4.10475099e-13  4.10475099e-13  4.10475099e-13]
 [-4.10475099e-13 -4.10475099e-13  4.10475099e-13]
 [-4.10475099e-13  4.10475099e-13 -4.10475099e-13]
 [ 4.10475099e-13 -4.10475099e-13 -4.10475099e-13]
 [ 4.10475099e-13  4.10475099e-13 -4.10475099e-13]
 [-4.10475099e-13 -4.10475099e-13 -4.10475099e-13]
 [ 4.10475099e-13 -4.10475099e-13  4.10475099e-13]
 [-4.10475099e-13  4.10475099e-13  4.10475099e-13]
 [ 3.53693105e-30 -7.00321793e-10 -7.00321793e-10]
 [-1.41477242e-30  7.00321793e-10 -7.00321793e-10]
 [ 3.53693105e-31 -7.00321793e-10  7.00321793e-10]
 [ 7.07386210e-31  7.00321793e-10  7.00321793e-10]
 [-7.00321793e-10 -3.56298373e-28 -7.00321793e-10]
 [-7.00321793e-10  3.55590987e-28  7.00321793e-10]
 [ 7.00321793e-10 -3.57713146e-28 -7.00321793e-10]
 [ 7.00321793e-10  3.58641590e-28  7.00321793e-10]
 [-7.00321793e-10 -7.00321793e-10 -3.54176215e-28]
 [ 7.00321793e-10 -7.00321793e-10 -3.60365844e-28]
 [-7.00321793e-10  7.00321793e-10  3.56298373e-28]
 [ 7.00321793e-10  7.00321793e-10  3.59127918e-28]]
stress =  [ 7.27486384e-12  7.27486384e-12  7.27486384e-12  2.91863972e-30
 -1.87351996e-32 -1.50480701e-50]
energy per atom =  -8.184086260328465
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0