element(s):
['O']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5258', '3.3934595', '0.67829089']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.33333333 0.66666667 0.67829089]]
spacegroup =  194
cell =  [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:23:50      -10.641051         2.770607
BFGS:    1 16:23:50      -10.606293         3.500758
BFGS:    2 16:23:50      -10.788682         0.932338
BFGS:    3 16:23:50      -10.818516         0.899343
BFGS:    4 16:23:50      -10.903964         0.798146
BFGS:    5 16:23:50      -10.980466         0.704536
BFGS:    6 16:23:50      -11.048951         0.618627
BFGS:    7 16:23:50      -11.109726         0.540109
BFGS:    8 16:23:50      -11.163194         0.468530
BFGS:    9 16:23:50      -11.209865         0.403404
BFGS:   10 16:23:50      -11.250296         0.344247
BFGS:   11 16:23:50      -11.285042         0.296500
BFGS:   12 16:23:50      -11.314632         0.254346
BFGS:   13 16:23:50      -11.339566         0.216502
BFGS:   14 16:23:50      -11.360304         0.182904
BFGS:   15 16:23:50      -11.377274         0.153325
BFGS:   16 16:23:50      -11.390870         0.127461
BFGS:   17 16:23:50      -11.401455         0.104970
BFGS:   18 16:23:50      -11.409371         0.108647
BFGS:   19 16:23:50      -11.414937         0.116248
BFGS:   20 16:23:50      -11.418471         0.122502
BFGS:   21 16:23:50      -11.420329         0.127957
BFGS:   22 16:23:50      -11.420979         0.132112
BFGS:   23 16:23:50      -11.421942         0.137331
BFGS:   24 16:23:50      -11.424445         0.138856
BFGS:   25 16:23:50      -11.427965         0.122149
BFGS:   26 16:23:50      -11.432063         0.089884
BFGS:   27 16:23:50      -11.436710         0.063570
BFGS:   28 16:23:50      -11.441906         0.093312
BFGS:   29 16:23:50      -11.447691         0.110766
BFGS:   30 16:23:50      -11.453178         0.088362
BFGS:   31 16:23:50      -11.455817         0.022917
BFGS:   32 16:23:50      -11.456526         0.047918
BFGS:   33 16:23:50      -11.456570         0.036407
BFGS:   34 16:23:50      -11.456615         0.003235
BFGS:   35 16:23:50      -11.456616         0.000565
BFGS:   36 16:23:50      -11.456616         0.000000
BFGS:   37 16:23:50      -11.456616         0.000000
Minimization converged after 37 steps.
Maximum force component: 4.486132596901317e-09 eV/Angstrom
Maximum stress component: 1.296655525241323e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[0.33333333 0.66666667 0.66241727]
 [0.66666666 0.33333334 0.16241727]
 [0.66666666 0.33333334 0.33758273]
 [0.33333333 0.66666667 0.83758273]]
cellpar =  Cell([[3.093365734888716, -3.145529786936149e-18, -8.626270494874748e-33], [-1.546682867444358, 2.6789333096099495, -1.7097883473601756e-32], [-2.0622544206021977e-32, -5.990771975301592e-32, 7.2113436206994495]])
forces =  [[ 2.38304229e-33  3.72682247e-41 -4.48613260e-09]
 [-5.46113854e-33  1.20386888e-33 -4.48613260e-09]
 [-2.38304229e-33 -3.72682247e-41  4.48613260e-09]
 [ 5.56043197e-33 -1.37585014e-33  4.48613260e-09]]
stress =  [-1.67760763e-11 -1.67760763e-11 -1.29665553e-10 -4.25354602e-34
  2.21020720e-33 -5.19990902e-28]
energy per atom =  -2.7570724046645094
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0