element(s):
['O']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.6456414', '3.197122', '0.052910347']
Parameter values for parameter set 1:
['3.4437661', '3.3578167', '0.053331807']
model name:
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.         0.         0.55291035]]
spacegroup =  166
cell =  [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:57:24      -15.438443        1.2757
BFGS:    1 15:57:24      -15.471661        0.7922
BFGS:    2 15:57:24      -15.487586        0.0619
BFGS:    3 15:57:24      -15.487690        0.0027
BFGS:    4 15:57:24      -15.487690        0.0000
BFGS:    5 15:57:24      -15.487690        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.523479416694803e-09 eV/Angstrom
Maximum stress component: 4.121858565796248e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O']
basis =  [[3.14438122e-17 6.28876245e-17 5.51900783e-01]
 [4.72597431e-17 2.18432350e-16 4.48099217e-01]
 [6.66666667e-01 3.33333333e-01 8.85234116e-01]
 [6.66666667e-01 3.33333333e-01 7.81432551e-01]
 [3.33333333e-01 6.66666667e-01 2.18567449e-01]
 [3.33333333e-01 6.66666667e-01 1.14765884e-01]]
cellpar =  Cell([[3.645599999999978, 2.8845807218940947e-31, -1.0694227108101518e-17], [-1.822799999999989, 3.1571822120365307, -2.1388454216203007e-17], [-2.5624371754269283e-16, 3.4536487547079694e-16, 11.641277499247515]])
forces =  [[ 3.35342946e-26 -4.51974690e-26 -1.52347942e-09]
 [-3.35342946e-26  4.51974690e-26  1.52347942e-09]
 [ 3.35342946e-26 -4.51974690e-26 -1.52347942e-09]
 [-3.35342946e-26  4.51974690e-26  1.52347942e-09]
 [ 3.35342946e-26 -4.51974690e-26 -1.52347942e-09]
 [-3.35342946e-26  4.51974690e-26  1.52347942e-09]]
stress =  [3.74630096e-40 3.09820951e-39 4.12185857e-11 3.57170209e-25
 1.23727390e-25 1.07213135e-39]
energy per atom =  -2.581281707946284
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.         0.         0.55333181]]
spacegroup =  166
cell =  [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:57:25      -15.438439        1.2758
BFGS:    1 15:57:25      -15.471660        0.7923
BFGS:    2 15:57:25      -15.487586        0.0619
BFGS:    3 15:57:25      -15.487690        0.0027
BFGS:    4 15:57:25      -15.487690        0.0000
BFGS:    5 15:57:25      -15.487690        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.5238583728205413e-09 eV/Angstrom
Maximum stress component: 4.657025763349175e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 5.52314160e-01]
 [0.00000000e+00 7.44511949e-17 4.47685840e-01]
 [6.66666667e-01 3.33333333e-01 8.85647494e-01]
 [6.66666667e-01 3.33333333e-01 7.81019173e-01]
 [3.33333333e-01 6.66666667e-01 2.18980827e-01]
 [3.33333333e-01 6.66666667e-01 1.14352506e-01]]
cellpar =  Cell([[3.4437999999999773, -1.4214261306787746e-31, -2.2154225539927576e-17], [-1.7218999999999887, 2.9824182855528303, -4.430845107985901e-17], [-5.185001573958256e-16, -2.148059029810094e-16, 11.5492900767962]])
forces =  [[ 6.84129328e-26  2.83423285e-26 -1.52385837e-09]
 [-6.84129328e-26 -2.83423285e-26  1.52385837e-09]
 [ 6.84129328e-26  2.83423285e-26 -1.52385837e-09]
 [-6.84129328e-26 -2.83423285e-26  1.52385837e-09]
 [ 6.84129328e-26  2.83423285e-26 -1.52385837e-09]
 [-6.84129328e-26 -2.83423285e-26  1.52385837e-09]]
stress =  [2.24824532e-39 1.87260052e-38 4.65702576e-11 9.33817630e-25
 3.23483916e-25 6.48643575e-39]
energy per atom =  -2.5812817079462866
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1