element(s):
['C', 'O']
AFLOW prototype label:
AB_cP8_198_a_a
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6402', '0.45400088', '0.57106038']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'O']
representative atom coordinates =  [[0.45400088 0.45400088 0.45400088]
 [0.57106038 0.57106038 0.57106038]]
spacegroup =  198
cell =  [[5.6402, 0, 0], [0, 5.6402, 0], [0, 0, 5.6402]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:23:51      -46.731491       37.4578
BFGS:    1 15:23:51      -34.633195       68.2428
BFGS:    2 15:23:51      -47.533436       20.6828
BFGS:    3 15:23:51      -47.652447       23.1101
BFGS:    4 15:23:51      -48.201218        3.4470
BFGS:    5 15:23:51      -48.216852        0.5219
BFGS:    6 15:23:51      -48.217517        0.0893
BFGS:    7 15:23:51      -48.217958        0.2319
BFGS:    8 15:23:51      -48.221018        1.0478
BFGS:    9 15:23:51      -48.227708        2.0314
BFGS:   10 15:23:51      -48.236191        2.5997
BFGS:   11 15:23:51      -48.245375        2.9095
BFGS:   12 15:23:51      -48.255602        2.9876
BFGS:   13 15:23:51      -48.266667        2.8742
BFGS:   14 15:23:51      -48.278030        2.6168
BFGS:   15 15:23:51      -48.289000        2.2698
BFGS:   16 15:23:51      -48.299195        1.8404
BFGS:   17 15:23:51      -48.308206        1.3259
BFGS:   18 15:23:51      -48.315503        0.7278
BFGS:   19 15:23:51      -48.320465        0.0548
BFGS:   20 15:23:51      -48.322479        0.6740
BFGS:   21 15:23:51      -48.322668        0.6933
BFGS:   22 15:23:51      -48.323769        0.5168
BFGS:   23 15:23:51      -48.324191        0.1905
BFGS:   24 15:23:51      -48.324257        0.0159
BFGS:   25 15:23:52      -48.324262        0.0317
BFGS:   26 15:23:52      -48.324306        0.1180
BFGS:   27 15:23:52      -48.324386        0.2081
BFGS:   28 15:23:52      -48.324607        0.3502
BFGS:   29 15:23:52      -48.325034        0.4809
BFGS:   30 15:23:52      -48.325667        0.4891
BFGS:   31 15:23:52      -48.326148        0.2828
BFGS:   32 15:23:52      -48.326293        0.0669
BFGS:   33 15:23:52      -48.326309        0.0016
BFGS:   34 15:23:52      -48.326310        0.0006
BFGS:   35 15:23:52      -48.326310        0.0001
BFGS:   36 15:23:52      -48.326310        0.0000
BFGS:   37 15:23:52      -48.326310        0.0000
BFGS:   38 15:23:52      -48.326310        0.0000
Minimization converged after 38 steps.
Maximum force component: 2.35661542932697e-09 eV/Angstrom
Maximum stress component: 4.354835472585132e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O']
basis =  [[0.44582122 0.44582122 0.44582122]
 [0.05417878 0.55417878 0.94582122]
 [0.55417878 0.94582122 0.05417878]
 [0.94582122 0.05417878 0.55417878]
 [0.57176259 0.57176259 0.57176259]
 [0.92823741 0.42823741 0.07176259]
 [0.42823741 0.07176259 0.92823741]
 [0.07176259 0.92823741 0.42823741]]
cellpar =  Cell([5.1493109621429225, 5.1493109621429225, 5.1493109621429225])
forces =  [[ 2.33509979e-09  2.33509979e-09  2.33509979e-09]
 [-2.33509979e-09 -2.33509979e-09  2.33509979e-09]
 [-2.33509979e-09  2.33509979e-09 -2.33509979e-09]
 [ 2.33509979e-09 -2.33509979e-09 -2.33509979e-09]
 [-2.35661543e-09 -2.35661543e-09 -2.35661543e-09]
 [ 2.35661543e-09  2.35661543e-09 -2.35661543e-09]
 [ 2.35661543e-09 -2.35661543e-09  2.35661543e-09]
 [-2.35661543e-09  2.35661543e-09  2.35661543e-09]]
stress =  [4.35483547e-11 4.35483547e-11 4.35483547e-11 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -5.933129915656195
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0