element(s):
['B', 'C']
AFLOW prototype label:
AB5_tI24_141_a_b2e
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0704', '5.1291363', '0.77268481', '0.17242321']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.         0.         0.89768481]
 [0.         0.         0.29742321]]
spacegroup =  141
cell =  [[3.0704, 0, 0], [0, 3.0704, 0], [0, 0, 15.7485]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:47:31     -134.493683        12.949300
BFGS:    1 14:47:31     -136.444425         9.307372
BFGS:    2 14:47:31     -138.145209         6.368313
BFGS:    3 14:47:32     -140.015241         7.062662
BFGS:    4 14:47:32     -141.269397        13.997144
BFGS:    5 14:47:32     -142.033831         7.607020
BFGS:    6 14:47:33     -142.997233         6.588270
BFGS:    7 14:47:33     -143.933779         2.263082
BFGS:    8 14:47:33     -144.330839         3.448100
BFGS:    9 14:47:33     -144.815533         3.002392
BFGS:   10 14:47:33     -144.739254         8.557104
BFGS:   11 14:47:33     -145.019544         3.908360
BFGS:   12 14:47:33     -145.181072         4.778126
BFGS:   13 14:47:34     -145.366490         5.353872
BFGS:   14 14:47:34     -145.557010         5.728190
BFGS:   15 14:47:34     -145.751514         5.980714
BFGS:   16 14:47:34     -146.012175         5.954713