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_XiaoShiHao_2017_PHOC__SM_424780295507_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 15:10:52     -157.021352         5.512663
BFGS:    1 15:10:52     -158.187402         6.708876
BFGS:    2 15:10:52     -159.267255         5.549732
BFGS:    3 15:10:52     -159.968444         4.025962
BFGS:    4 15:10:52     -160.469759         3.125716
BFGS:    5 15:10:52     -160.897209         2.750349
BFGS:    6 15:10:52     -161.301908         2.721751
BFGS:    7 15:10:52     -161.668569         2.090013
BFGS:    8 15:10:52     -161.832538         1.125230
BFGS:    9 15:10:52     -161.910377         0.596151
BFGS:   10 15:10:52     -161.992169         0.469400
BFGS:   11 15:10:52     -162.010080         0.623772
BFGS:   12 15:10:53     -161.643595         4.390130
BFGS:   13 15:10:53     -161.865018         1.493331
BFGS:   14 15:10:53     -162.055565         1.385091
BFGS:   15 15:10:53     -161.669736         3.454990
BFGS:   16 15:10:53     -162.111239         0.274675
BFGS:   17 15:10:53     -162.114647         0.178309
BFGS:   18 15:10:53     -162.115318         0.121781
BFGS:   19 15:10:53     -162.115489         0.121129
BFGS:   20 15:10:53     -162.118146         0.077942
BFGS:   21 15:10:53     -162.119281         0.055218
BFGS:   22 15:10:53     -162.119628         0.027369
BFGS:   23 15:10:53     -162.119677         0.003218
BFGS:   24 15:10:53     -162.119678         0.000166
BFGS:   25 15:10:53     -162.119678         0.000011
BFGS:   26 15:10:53     -162.119678         0.000000
BFGS:   27 15:10:54     -162.119678         0.000000
Minimization converged after 27 steps.
Maximum force component: 1.6138503772746936e-09 eV/Angstrom
Maximum stress component: 4.873173037003469e-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', 'C', 'C', 'C', 'C']
basis =  [[0.26929063 0.26929063 0.26929063]
 [0.73070937 0.73070937 0.26929063]
 [0.73070937 0.26929063 0.73070937]
 [0.26929063 0.73070937 0.73070937]
 [0.26929063 0.26929063 0.73070937]
 [0.73070937 0.73070937 0.73070937]
 [0.26929063 0.73070937 0.26929063]
 [0.73070937 0.26929063 0.26929063]
 [0.5        0.15700845 0.15700845]
 [0.5        0.84299155 0.15700845]
 [0.5        0.15700845 0.84299155]
 [0.5        0.84299155 0.84299155]
 [0.15700845 0.5        0.15700845]
 [0.15700845 0.5        0.84299155]
 [0.84299155 0.5        0.15700845]
 [0.84299155 0.5        0.84299155]
 [0.15700845 0.15700845 0.5       ]
 [0.84299155 0.15700845 0.5       ]
 [0.15700845 0.84299155 0.5       ]
 [0.84299155 0.84299155 0.5       ]]
cellpar =  Cell([[5.329351813425752, 7.132280723259263e-33, 3.712877943100404e-33], [1.9811522506169017e-32, 5.329351813425752, 6.342826848324926e-18], [-3.728314085911882e-33, 6.342826848324934e-18, 5.329351813425752]])
forces =  [[-1.09498353e-09 -1.09498353e-09 -1.09498353e-09]
 [ 1.09498353e-09  1.09498353e-09 -1.09498353e-09]
 [ 1.09498353e-09 -1.09498353e-09  1.09498353e-09]
 [-1.09498353e-09  1.09498353e-09  1.09498353e-09]
 [-1.09498353e-09 -1.09498353e-09  1.09498353e-09]
 [ 1.09498353e-09  1.09498353e-09  1.09498353e-09]
 [-1.09498353e-09  1.09498353e-09 -1.09498353e-09]
 [ 1.09498353e-09 -1.09498353e-09 -1.09498353e-09]
 [-7.00686216e-31 -1.61385038e-09 -1.61385038e-09]
 [ 3.50343108e-31  1.61385038e-09 -1.61385038e-09]
 [-7.12840426e-42 -1.61385038e-09  1.61385038e-09]
 [ 4.87036564e-42  1.61385038e-09  1.61385038e-09]
 [-1.61385038e-09 -1.92215531e-27 -1.61385038e-09]
 [-1.61385038e-09  1.92215531e-27  1.61385038e-09]
 [ 1.61385038e-09 -1.92145463e-27 -1.61385038e-09]
 [ 1.61385038e-09  1.92075394e-27  1.61385038e-09]
 [-1.61385038e-09 -1.61385038e-09 -1.92215531e-27]
 [ 1.61385038e-09 -1.61385038e-09 -1.91935257e-27]
 [-1.61385038e-09  1.61385038e-09  1.92005326e-27]
 [ 1.61385038e-09  1.61385038e-09  1.92075394e-27]]
stress =  [-4.87317304e-10 -4.87317304e-10 -4.87317304e-10 -3.39764857e-29
 -9.25828184e-33 -9.73669468e-51]
energy per atom =  -7.997747870170211
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0