element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
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.         0.         0.09297523]
 [0.33333333 0.66666667 0.65554043]]
spacegroup =  194
cell =  [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:50:33      -67.454079         8.310091
BFGS:    1 15:50:33      -69.143124         8.721049
BFGS:    2 15:50:34      -70.365026         2.266292
BFGS:    3 15:50:34      -70.040708         5.932172
BFGS:    4 15:50:34      -70.358813         3.723130
BFGS:    5 15:50:34      -70.111661         8.956469
BFGS:    6 15:50:34      -70.387588         1.140140
BFGS:    7 15:50:35      -70.389982         0.849940
BFGS:    8 15:50:35      -70.397183         0.824331
BFGS:    9 15:50:35      -70.402519         0.851070
BFGS:   10 15:50:35      -70.407414         0.422131
BFGS:   11 15:50:35      -70.407780         0.328428
BFGS:   12 15:50:36      -70.407868         0.390577
BFGS:   13 15:50:36      -70.407903         0.447817
BFGS:   14 15:50:36      -70.407907         0.452212
BFGS:   15 15:50:36      -70.407955         0.494760
BFGS:   16 15:50:36      -70.408024         0.530553
BFGS:   17 15:50:36      -70.408255         0.599818
BFGS:   18 15:50:37      -70.408785         0.682946
BFGS:   19 15:50:37      -70.410066         0.764040
BFGS:   20 15:50:37      -70.412512         0.745706
BFGS:   21 15:50:37      -70.415272         0.572327
BFGS:   22 15:50:37      -70.416770         0.373728
BFGS:   23 15:50:38      -70.417754         0.134444
BFGS:   24 15:50:38      -70.417953         0.017135
BFGS:   25 15:50:38      -70.417956         0.001924
BFGS:   26 15:50:38      -70.417956         0.000124
BFGS:   27 15:50:38      -70.417956         0.000016
BFGS:   28 15:50:38      -70.417956         0.000000
BFGS:   29 15:50:38      -70.417956         0.000000
Minimization converged after 29 steps.
Maximum force component: 9.5104751662958e-09 eV/Angstrom
Maximum stress component: 1.203470421823578e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[2.66762372e-35 0.00000000e+00 9.01444360e-02]
 [0.00000000e+00 3.15974183e-35 5.90144436e-01]
 [1.51164862e-35 3.38740157e-34 9.09855564e-01]
 [2.20679070e-34 5.74334529e-35 4.09855564e-01]
 [3.33333333e-01 6.66666667e-01 6.53161331e-01]
 [6.66666667e-01 3.33333333e-01 1.53161331e-01]
 [6.66666667e-01 3.33333333e-01 3.46838669e-01]
 [3.33333333e-01 6.66666667e-01 8.46838669e-01]]
cellpar =  Cell([[2.5514179811182154, 7.872432372017401e-18, 3.3227959391161046e-36], [-1.2757089905591077, 2.2095927873207786, 6.644171945950004e-36], [3.340697162511151e-35, 5.4133689714758e-35, 8.354961375697988]])
forces =  [[ 3.35452316e-31 -2.90510228e-31  9.51047517e-09]
 [-1.67726158e-31  2.90510228e-31  9.51047517e-09]
 [-3.35452316e-31 -6.16215607e-44 -9.51047517e-09]
 [ 4.19315395e-31  1.45255114e-31 -9.51047517e-09]
 [-1.67726158e-31  2.90510228e-31 -6.17513197e-09]
 [ 4.19315395e-31 -4.00087868e-44 -6.17513197e-09]
 [ 1.67726158e-31 -2.90510228e-31  6.17513197e-09]
 [-3.35452316e-31  4.00090455e-44  6.17513197e-09]]
stress =  [ 1.20347042e-09  1.20347042e-09  2.47054962e-10  1.11278822e-34
  1.92740573e-34 -7.54402364e-26]
energy per atom =  -8.699353106826411
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0