element(s):
['O']
AFLOW prototype label:
A_mC16_12_2ij
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'O']
representative atom coordinates =  [[0.7962939  0.         0.76049511]
 [0.85574896 0.         0.57789838]
 [0.97022721 0.76389389 0.09119655]]
spacegroup =  12
cell =  [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:36:05       -7.585868        24.169461
BFGS:    1 09:36:05      -27.042125        22.152064
BFGS:    2 09:36:05      -39.806418         5.146433
BFGS:    3 09:36:05      -40.369804         3.073707
BFGS:    4 09:36:05      -40.822137         2.309548
BFGS:    5 09:36:05      -41.256264         0.808399
BFGS:    6 09:36:05      -41.299271         0.130735
BFGS:    7 09:36:05      -41.300505         0.006071
BFGS:    8 09:36:05      -41.300507         0.000173
BFGS:    9 09:36:05      -41.300507         0.000075
BFGS:   10 09:36:05      -41.300507         0.000001
BFGS:   11 09:36:05      -41.300507         0.000000
BFGS:   12 09:36:05      -41.300507         0.000000
Minimization converged after 12 steps.
Maximum force component: 9.097488983233417e-10 eV/Angstrom
Maximum stress component: 2.9029321538397312e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[7.83006162e-01 0.00000000e+00 7.32628635e-01]
 [2.16993838e-01 1.00000000e+00 2.67371365e-01]
 [2.83006162e-01 5.00000000e-01 7.32628635e-01]
 [7.16993838e-01 5.00000000e-01 2.67371365e-01]
 [8.41656694e-01 4.14887310e-18 5.53705008e-01]
 [1.58343306e-01 1.00000000e+00 4.46294992e-01]
 [3.41656694e-01 5.00000000e-01 5.53705008e-01]
 [6.58343306e-01 5.00000000e-01 4.46294992e-01]
 [9.70868909e-01 7.45320522e-01 8.98313380e-02]
 [2.91310905e-02 7.45320522e-01 9.10168662e-01]
 [4.70868909e-01 2.45320522e-01 8.98313380e-02]
 [5.29131091e-01 2.45320522e-01 9.10168662e-01]
 [2.91310905e-02 2.54679478e-01 9.10168662e-01]
 [9.70868909e-01 2.54679478e-01 8.98313380e-02]
 [5.29131091e-01 7.54679478e-01 9.10168662e-01]
 [4.70868909e-01 7.54679478e-01 8.98313380e-02]]
cellpar =  Cell([[9.57668785945383, -3.975416694283717e-16, 0.02673458950453349], [-2.480938332718457e-17, 6.4980734974964784, -1.9663574139374186e-17], [-2.4584400526230366, 2.1634102522260875e-16, 3.787362216907231]])
forces =  [[ 9.09748898e-10 -5.63394351e-26 -6.14112561e-10]
 [-9.09748898e-10  5.63394351e-26  6.14112561e-10]
 [ 9.09748898e-10 -5.63394351e-26 -6.14112561e-10]
 [-9.09748898e-10  5.63394351e-26  6.14112561e-10]
 [-9.09748898e-10  5.63394351e-26  6.14112561e-10]
 [ 9.09748898e-10 -5.63394351e-26 -6.14112561e-10]
 [-9.09748898e-10  5.63394351e-26  6.14112561e-10]
 [ 9.09748898e-10 -5.63394351e-26 -6.14112561e-10]
 [ 8.02668910e-10 -4.98069460e-26 -5.45110653e-10]
 [-8.02668910e-10  4.98069460e-26  5.45110653e-10]
 [ 8.02668910e-10 -4.98069504e-26 -5.45110653e-10]
 [-8.02668910e-10  4.98069504e-26  5.45110653e-10]
 [-8.02668910e-10  4.98069504e-26  5.45110653e-10]
 [ 8.02668910e-10 -4.98069504e-26 -5.45110653e-10]
 [-8.02668910e-10  4.98069704e-26  5.45110653e-10]
 [ 8.02668910e-10 -4.98069704e-26 -5.45110653e-10]]
stress =  [ 2.90293215e-11  1.06912212e-31  1.33030922e-11  7.26338847e-28
 -1.96513838e-11 -1.07294870e-27]
energy per atom =  -2.581281707946284
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0