element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_194_c_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.5126', '3.2197723']
Parameter values for parameter set 1:
['2.5123', '3.097759']
model name:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[2.5126, 0, 0], [-1.2563, 2.1759754295488, 0], [0, 0, 8.09]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:06:23      -26.757404         0.188770
BFGS:    1 12:06:23      -26.758323         0.152008
BFGS:    2 12:06:23      -26.760000         0.002182
BFGS:    3 12:06:23      -26.760000         0.000025
BFGS:    4 12:06:23      -26.760000         0.000000
Minimization converged after 4 steps.
Maximum force component: 4.609051072392347e-30 eV/Angstrom
Maximum stress component: 3.5748009424563165e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[2.503999867886024, 1.1301992711545005e-18, 8.576772216231903e-46], [-1.251999933943012, 2.1685274966621737, 8.576772044159608e-46], [6.26106179025052e-39, 1.0846241681018953e-38, 8.09]])
forces =  [[-2.63374347e-30  1.14044438e-30 -2.25529352e-76]
 [ 2.63374347e-30 -1.14044438e-30  2.25529352e-76]
 [-4.60905107e-30  2.28088875e-30 -2.25529361e-76]
 [ 6.58435867e-31  2.97190007e-49  2.25529343e-76]]
stress =  [ 3.57480094e-10  3.57480094e-10  1.71334928e-87 -4.79272620e-49
 -2.76663159e-49  6.46217909e-26]
energy per atom =  -6.690000045932208
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[2.5123, 0, 0], [-1.25615, 2.1757156219276, 0], [0, 0, 7.7825]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:06:24      -26.757581         0.182253
BFGS:    1 12:06:24      -26.758437         0.146736
BFGS:    2 12:06:24      -26.760000         0.002031
BFGS:    3 12:06:24      -26.760000         0.000022
BFGS:    4 12:06:24      -26.760000         0.000000
Minimization converged after 4 steps.
Maximum force component: 1.152262768084754e-30 eV/Angstrom
Maximum stress component: 3.1077105460559423e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[2.5039998678570505, 4.039367817402539e-18, -5.724035729205747e-53], [-1.2519999339285253, 2.1685274966370827, -4.68357746219009e-42], [2.8385329868858023e-53, 4.613387293731587e-37, 7.782499999999999]])
forces =  [[ 1.64608967e-31  8.55333282e-31 -1.84734558e-72]
 [-8.23044834e-31  2.85111094e-31 -6.15781859e-73]
 [ 1.15226277e-30 -2.85111094e-31  6.15781859e-73]
 [ 8.23044834e-32 -1.42555547e-31  3.07890930e-73]]
stress =  [ 3.10771055e-10  3.10771055e-10  2.18409732e-84 -1.84221938e-47
 -4.17865768e-63  1.94573184e-26]
energy per atom =  -6.69000004593221
===============================================
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