element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:29:29      -65.577253         7.959941
BFGS:    1 16:29:29      -66.622825         8.290191
BFGS:    2 16:29:29      -67.587047         8.495261
BFGS:    3 16:29:29      -68.425971         1.980064
BFGS:    4 16:29:29      -68.549985         1.448940
BFGS:    5 16:29:29      -68.546542         3.081528
BFGS:    6 16:29:29      -68.581550         0.487710
BFGS:    7 16:29:30      -68.583299         0.190074
BFGS:    8 16:29:30      -68.585458         0.380026
BFGS:    9 16:29:30      -68.588612         0.540669
BFGS:   10 16:29:30      -68.593502         0.500768
BFGS:   11 16:29:30      -68.595850         0.229678
BFGS:   12 16:29:30      -68.596169         0.044223
BFGS:   13 16:29:30      -68.596187         0.003013
BFGS:   14 16:29:30      -68.596187         0.000085
BFGS:   15 16:29:30      -68.596187         0.000019
BFGS:   16 16:29:30      -68.596187         0.000005
BFGS:   17 16:29:30      -68.596187         0.000000
BFGS:   18 16:29:30      -68.596187         0.000000
Minimization converged after 18 steps.
Maximum force component: 6.320895166241167e-09 eV/Angstrom
Maximum stress component: 1.5812686673885186e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.82021985 0.82021985 0.        ]
 [0.17978015 0.17978015 0.        ]
 [0.17978015 0.82021985 0.        ]
 [0.82021985 0.17978015 0.        ]
 [0.32021985 0.32021985 0.5       ]
 [0.67978015 0.67978015 0.5       ]
 [0.67978015 0.32021985 0.5       ]
 [0.32021985 0.67978015 0.5       ]]
cellpar =  Cell([[4.429037615894279, 5.047061628987044e-36, -2.3712278827096984e-33], [8.489114683733058e-36, 4.429037615894279, 9.003098728735578e-18], [1.6712289182667932e-32, 5.100746974165535e-18, 2.5936267613550146]])
forces =  [[-6.32089517e-09 -6.32089517e-09 -1.28486965e-26]
 [ 6.32089517e-09  6.32089517e-09  1.28487604e-26]
 [ 6.32089517e-09 -6.32089517e-09 -1.28487604e-26]
 [-6.32089517e-09  6.32089517e-09  1.28487604e-26]
 [-6.32089517e-09 -6.32089517e-09 -1.28487604e-26]
 [ 6.32089517e-09  6.32089517e-09  1.28487604e-26]
 [ 6.32089517e-09 -6.32089517e-09 -1.28487444e-26]
 [-6.32089517e-09  6.32089517e-09  1.28488244e-26]]
stress =  [-1.58126867e-09 -1.58126867e-09 -1.41853305e-09 -3.18781430e-25
  8.58407690e-33 -3.26300206e-49]
energy per atom =  -8.471631947875814
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0