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 14:18:55     -157.021352        5.5127
BFGS:    1 14:18:55     -158.187402        6.7089
BFGS:    2 14:18:55     -159.267255        5.5497
BFGS:    3 14:18:55     -159.968444        4.0260
BFGS:    4 14:18:56     -160.469759        3.1257
BFGS:    5 14:18:56     -160.897209        2.7503
BFGS:    6 14:18:56     -161.301908        2.7218
BFGS:    7 14:18:56     -161.668569        2.0900
BFGS:    8 14:18:56     -161.832538        1.1252
BFGS:    9 14:18:56     -161.910377        0.5962
BFGS:   10 14:18:56     -161.992169        0.4694
BFGS:   11 14:18:56     -162.010080        0.6238
BFGS:   12 14:18:56     -161.643595        4.3901
BFGS:   13 14:18:56     -161.865018        1.4933
BFGS:   14 14:18:57     -162.055565        1.3851
BFGS:   15 14:18:57     -161.669736        3.4550
BFGS:   16 14:18:57     -162.111239        0.2747
BFGS:   17 14:18:57     -162.114647        0.1783
BFGS:   18 14:18:57     -162.115318        0.1218
BFGS:   19 14:18:57     -162.115489        0.1211
BFGS:   20 14:18:57     -162.118146        0.0779
BFGS:   21 14:18:57     -162.119281        0.0552
BFGS:   22 14:18:57     -162.119628        0.0274
BFGS:   23 14:18:57     -162.119677        0.0032
BFGS:   24 14:18:57     -162.119678        0.0002
BFGS:   25 14:18:57     -162.119678        0.0000
BFGS:   26 14:18:57     -162.119678        0.0000
BFGS:   27 14:18:58     -162.119678        0.0000
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